smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C#N)c(=O)[n-]c1C(=O)NC[C@H]1CCn2ncc(C(=O)N3CC[NH+](C)CC3)c2C1 ZINC001467900868 1069048287 /nfs/dbraw/zinc/04/82/87/1069048287.db2.gz JFSKQQBZFNIEDU-HNNXBMFYSA-N 0 2 437.504 0.544 20 30 ICEDLN Cc1cc(C#N)c(=O)[n-]c1C(=O)NC[C@@H]1CCn2ncc(C(=O)N3CC[NH+](C)CC3)c2C1 ZINC001467900869 1069047892 /nfs/dbraw/zinc/04/78/92/1069047892.db2.gz JFSKQQBZFNIEDU-OAHLLOKOSA-N 0 2 437.504 0.544 20 30 ICEDLN N#Cc1cn(C2CN(C(=O)N[C@H](Cc3ccccc3)C[NH+]3CCOCC3)C2)c(=O)[n-]c1=O ZINC001468934474 1069183262 /nfs/dbraw/zinc/18/32/62/1069183262.db2.gz KREYYAASIWLRRR-GOSISDBHSA-N 0 2 438.488 0.330 20 30 ICEDLN N#Cc1cn(C2CN(C(=O)N[C@@H](Cc3ccccc3)C[NH+]3CCOCC3)C2)c(=O)[n-]c1=O ZINC001468934475 1069183321 /nfs/dbraw/zinc/18/33/21/1069183321.db2.gz KREYYAASIWLRRR-SFHVURJKSA-N 0 2 438.488 0.330 20 30 ICEDLN C=CCn1c(=O)c2ccc(C(=O)N3CCCN(C(=O)CNC(C)=O)CC3)cc2[nH]c1=S ZINC001470994532 1069377267 /nfs/dbraw/zinc/37/72/67/1069377267.db2.gz OGUUZEUERGYEMN-UHFFFAOYSA-N 0 2 443.529 0.682 20 30 ICEDLN C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(CC=C)c3=O)CC1 ZINC001471451552 1069440789 /nfs/dbraw/zinc/44/07/89/1069440789.db2.gz WGSTZBMEOQKVND-UHFFFAOYSA-N 0 2 447.542 0.097 20 30 ICEDLN C=CCn1c(=O)c2ccc(C(=O)NCCS(=O)(=O)N=S(C)(C)=O)cc2[nH]c1=S ZINC001471922202 1069507964 /nfs/dbraw/zinc/50/79/64/1069507964.db2.gz GHRUEMOSXAZFDZ-UHFFFAOYSA-N 0 2 444.560 0.658 20 30 ICEDLN CNS(=O)(=O)c1ccc(C(=O)Nn2c(C)c(Br)c(C)c(C#N)c2=O)cn1 ZINC001472554294 1069568479 /nfs/dbraw/zinc/56/84/79/1069568479.db2.gz FTUGDQCKLAQCRW-UHFFFAOYSA-N 0 2 440.279 0.786 20 30 ICEDLN C=CCn1c(=O)c2ccc(C(=O)N3CCO[C@@]4(CCS(=O)(=O)C4)C3)cc2[nH]c1=S ZINC001472581272 1069571070 /nfs/dbraw/zinc/57/10/70/1069571070.db2.gz AHNHOFYEMYARHW-IBGZPJMESA-N 0 2 435.527 0.901 20 30 ICEDLN C=CCn1c(=O)c2ccc(C(=O)N3CCO[C@]4(CCS(=O)(=O)C4)C3)cc2[nH]c1=S ZINC001472581273 1069570910 /nfs/dbraw/zinc/57/09/10/1069570910.db2.gz AHNHOFYEMYARHW-LJQANCHMSA-N 0 2 435.527 0.901 20 30 ICEDLN Cn1c(=O)[nH]c(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c(C#N)c1=O ZINC001472639002 1069575268 /nfs/dbraw/zinc/57/52/68/1069575268.db2.gz ZYYZDBWAOGJTCU-UHFFFAOYSA-N 0 2 444.300 0.763 20 30 ICEDLN Cn1c(=O)[nH]c(NC[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)C(F)(F)F)c(C#N)c1=O ZINC001472766773 1069575888 /nfs/dbraw/zinc/57/58/88/1069575888.db2.gz FCBWSCLERPTJCR-GFCCVEGCSA-N 0 2 446.430 0.841 20 30 ICEDLN Cn1c(=O)[nH]c(NC[C@H](N2CCN(C(=O)OC(C)(C)C)CC2)C(F)(F)F)c(C#N)c1=O ZINC001472766774 1069576008 /nfs/dbraw/zinc/57/60/08/1069576008.db2.gz FCBWSCLERPTJCR-LBPRGKRZSA-N 0 2 446.430 0.841 20 30 ICEDLN Cc1ccc(Br)c(S(=O)(=O)NCCNc2[nH]c(=O)n(C)c(=O)c2C#N)c1 ZINC001472779294 1069575856 /nfs/dbraw/zinc/57/58/56/1069575856.db2.gz BSLQWZDZJPEUNA-UHFFFAOYSA-N 0 2 442.295 0.407 20 30 ICEDLN Cn1c(=O)[nH]c(N2CCn3c(Cc4cccc(Br)c4)nnc3C2)c(C#N)c1=O ZINC001472810773 1069576575 /nfs/dbraw/zinc/57/65/75/1069576575.db2.gz XAVGVMLUMQYIBU-UHFFFAOYSA-N 0 2 442.277 0.910 20 30 ICEDLN N#Cc1c[nH]c(=O)n(CC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)c1=O ZINC001473048286 1069580454 /nfs/dbraw/zinc/58/04/54/1069580454.db2.gz UWYCDPAUWXKSMH-UHFFFAOYSA-N 0 2 443.485 0.172 20 30 ICEDLN N#Cc1cn(CCNC(=O)N[C@H](Cc2ccccc2)C[NH+]2CCOCC2)c(=O)[n-]c1=O ZINC001477962956 1069963339 /nfs/dbraw/zinc/96/33/39/1069963339.db2.gz LXJVUODSHHJMRV-GOSISDBHSA-N 0 2 426.477 0.063 20 30 ICEDLN N#Cc1cn(CCNC(=O)N[C@@H](Cc2ccccc2)C[NH+]2CCOCC2)c(=O)[n-]c1=O ZINC001477962957 1069963226 /nfs/dbraw/zinc/96/32/26/1069963226.db2.gz LXJVUODSHHJMRV-SFHVURJKSA-N 0 2 426.477 0.063 20 30 ICEDLN C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(F)cc(CNC(=O)C(F)(F)F)c2)C1=O ZINC001531172467 1071357190 /nfs/dbraw/zinc/35/71/90/1071357190.db2.gz FWHBJAYQGGWCNO-UHFFFAOYSA-N 0 2 430.314 0.920 20 30 ICEDLN N#Cc1cn(CCC(=O)NCc2cccc(OCC[NH+]3CCOCC3)c2)c(=O)[n-]c1=O ZINC001542348704 1071976379 /nfs/dbraw/zinc/97/63/79/1071976379.db2.gz MISGSSOORJYAFT-UHFFFAOYSA-N 0 2 427.461 0.238 20 30 ICEDLN C=CCn1c(=O)c2ccc(C(=O)N3C[C@H]4CS(=O)(=O)C[C@@]4(C#N)C3)cc2[nH]c1=S ZINC001558643507 1073198768 /nfs/dbraw/zinc/19/87/68/1073198768.db2.gz XPBHJZFVVVSYLL-ORAYPTAESA-N 0 2 430.511 0.882 20 30 ICEDLN CC(=O)N1CC[NH+](CCOc2ccc(CCNc3[n-]c(=O)n(C)c(=O)c3C#N)cc2)CC1 ZINC001559093611 1073232516 /nfs/dbraw/zinc/23/25/16/1073232516.db2.gz ILHXDWJIFTUKRJ-UHFFFAOYSA-N 0 2 440.504 0.143 20 30 ICEDLN C[N@H+]1CCO[C@H]([C@H](NC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)c2ccc(Cl)cc2)C1 ZINC001564482830 1073552975 /nfs/dbraw/zinc/55/29/75/1073552975.db2.gz LLWQAUDWMVAYHA-DLBZAZTESA-N 0 2 446.895 0.845 20 30 ICEDLN C[N@@H+]1CCO[C@H]([C@H](NC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)c2ccc(Cl)cc2)C1 ZINC001564482830 1073552964 /nfs/dbraw/zinc/55/29/64/1073552964.db2.gz LLWQAUDWMVAYHA-DLBZAZTESA-N 0 2 446.895 0.845 20 30 ICEDLN C[N@H+]1CCO[C@@H]([C@H](NC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)c2ccc(Cl)cc2)C1 ZINC001564482831 1073553116 /nfs/dbraw/zinc/55/31/16/1073553116.db2.gz LLWQAUDWMVAYHA-IAGOWNOFSA-N 0 2 446.895 0.845 20 30 ICEDLN C[N@@H+]1CCO[C@@H]([C@H](NC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)c2ccc(Cl)cc2)C1 ZINC001564482831 1073553108 /nfs/dbraw/zinc/55/31/08/1073553108.db2.gz LLWQAUDWMVAYHA-IAGOWNOFSA-N 0 2 446.895 0.845 20 30 ICEDLN C[N@H+]1CCO[C@H]([C@@H](NC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)c2ccc(Cl)cc2)C1 ZINC001564482832 1073553021 /nfs/dbraw/zinc/55/30/21/1073553021.db2.gz LLWQAUDWMVAYHA-IRXDYDNUSA-N 0 2 446.895 0.845 20 30 ICEDLN C[N@@H+]1CCO[C@H]([C@@H](NC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)c2ccc(Cl)cc2)C1 ZINC001564482832 1073553017 /nfs/dbraw/zinc/55/30/17/1073553017.db2.gz LLWQAUDWMVAYHA-IRXDYDNUSA-N 0 2 446.895 0.845 20 30 ICEDLN C[N@H+]1CCO[C@@H]([C@@H](NC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)c2ccc(Cl)cc2)C1 ZINC001564482833 1073552896 /nfs/dbraw/zinc/55/28/96/1073552896.db2.gz LLWQAUDWMVAYHA-SJORKVTESA-N 0 2 446.895 0.845 20 30 ICEDLN C[N@@H+]1CCO[C@@H]([C@@H](NC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)c2ccc(Cl)cc2)C1 ZINC001564482833 1073552890 /nfs/dbraw/zinc/55/28/90/1073552890.db2.gz LLWQAUDWMVAYHA-SJORKVTESA-N 0 2 446.895 0.845 20 30 ICEDLN C[C@@H](C[NH+]1CCOCC1)N(Cc1ccccc1)C(=O)CCn1cc(C#N)c(=O)[n-]c1=O ZINC001584628066 1072105651 /nfs/dbraw/zinc/10/56/51/1072105651.db2.gz VPEYVMZQLAUZLW-KRWDZBQOSA-N 0 2 425.489 0.960 20 30 ICEDLN C[C@H](C[NH+]1CCOCC1)N(Cc1ccccc1)C(=O)CCn1cc(C#N)c(=O)[n-]c1=O ZINC001584628067 1072105541 /nfs/dbraw/zinc/10/55/41/1072105541.db2.gz VPEYVMZQLAUZLW-QGZVFWFLSA-N 0 2 425.489 0.960 20 30 ICEDLN C=CCn1c(=O)c2ccc(C(=O)NC[C@@]34COCCN3C(=O)COC4)cc2[nH]c1=S ZINC001611624480 1072795058 /nfs/dbraw/zinc/79/50/58/1072795058.db2.gz KLSBEIZIYZRZNN-FQEVSTJZSA-N 0 2 430.486 0.229 20 30 ICEDLN C=CCn1c(=O)c2ccc(C(=O)NC[C@]34COCCN3C(=O)COC4)cc2[nH]c1=S ZINC001611624481 1072794796 /nfs/dbraw/zinc/79/47/96/1072794796.db2.gz KLSBEIZIYZRZNN-HXUWFJFHSA-N 0 2 430.486 0.229 20 30 ICEDLN C=CCn1c(=O)c2ccc(C(=O)N3C[C@H]4CS(=O)(=O)C[C@]4(C#N)C3)cc2[nH]c1=S ZINC001611669444 1072807080 /nfs/dbraw/zinc/80/70/80/1072807080.db2.gz XPBHJZFVVVSYLL-DJJJIMSYSA-N 0 2 430.511 0.882 20 30 ICEDLN Cc1c(C)c(C)c(S(=O)(=O)N2CCN(c3[nH]c(=O)n(C)c(=O)c3C#N)CC2)c(C)c1C ZINC001611708059 1072836763 /nfs/dbraw/zinc/83/67/63/1072836763.db2.gz IUKNWHFIBBETFQ-UHFFFAOYSA-N 0 2 445.545 0.998 20 30 ICEDLN Cn1c(=O)[nH]c(N2CCC[C@H](C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)c(C#N)c1=O ZINC001611842539 1072858930 /nfs/dbraw/zinc/85/89/30/1072858930.db2.gz NCDBOLIBNVSQKW-AWEZNQCLSA-N 0 2 446.508 0.241 20 30 ICEDLN Cn1c(=O)[nH]c(N2CCC[C@@H](C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)c(C#N)c1=O ZINC001611842540 1072859083 /nfs/dbraw/zinc/85/90/83/1072859083.db2.gz NCDBOLIBNVSQKW-CQSZACIVSA-N 0 2 446.508 0.241 20 30 ICEDLN Cn1c(=O)[nH]c(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c(C#N)c1=O ZINC001611971910 1072864587 /nfs/dbraw/zinc/86/45/87/1072864587.db2.gz USEPCFQAMJDGQI-UHFFFAOYSA-N 0 2 448.277 0.435 20 30 ICEDLN CC(=O)NCCN(Cc1ccc(Br)s1)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001612291444 1072877894 /nfs/dbraw/zinc/87/78/94/1072877894.db2.gz OQYISWSGPATPPI-UHFFFAOYSA-N 0 2 426.296 0.912 20 30 ICEDLN C#CCNC(=O)CN1CCCN(C(=O)c2c[nH]c3cc(OC)cc(OC)c3c2=O)CC1 ZINC001615208932 1073079952 /nfs/dbraw/zinc/07/99/52/1073079952.db2.gz JQQWJAWQSIVXLV-UHFFFAOYSA-N 0 2 426.473 0.443 20 30 ICEDLN