smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CCNC(=O)CCn3cc[nH]c(=O)c3=O)CC2)cc1 ZINC000732924581 1069852721 /nfs/dbraw/zinc/85/27/21/1069852721.db2.gz ZAVBWRRDEATFBZ-UHFFFAOYSA-N 1 2 401.467 -0.126 20 10 HBCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3cn(CC(=O)N(C)C)nn3)CC2)cc1 ZINC000742947606 1070036463 /nfs/dbraw/zinc/03/64/63/1070036463.db2.gz IXQUZFVVTMBVES-UHFFFAOYSA-N 1 2 415.498 -0.073 20 10 HBCDLO CN1CCN(S(=O)(=O)N2CC[NH+](Cc3cc4c(cc3O)OC[C@@H]4O)CC2)CC1 ZINC000768440039 1070211196 /nfs/dbraw/zinc/21/11/96/1070211196.db2.gz RFATYFOFSZFMPU-KRWDZBQOSA-N 1 2 412.512 -0.572 20 10 HBCDLO CN1CCN(S(=O)(=O)N2CC[NH+](Cc3cc4c(cc3O)OC[C@H]4O)CC2)CC1 ZINC000768440044 1070211233 /nfs/dbraw/zinc/21/12/33/1070211233.db2.gz RFATYFOFSZFMPU-QGZVFWFLSA-N 1 2 412.512 -0.572 20 10 HBCDLO COc1ccc(N2CCN(CCNC(=O)C(=O)NCCn3cc[nH+]c3)CC2)cc1 ZINC000775098941 1071584644 /nfs/dbraw/zinc/58/46/44/1071584644.db2.gz HTHAKHOEPMTXFR-UHFFFAOYSA-N 1 2 400.483 -0.054 20 10 HBCDLO CN(C)c1ccc(CNC(=O)C(=O)NC2CC[NH+](CCS(C)(=O)=O)CC2)cc1 ZINC000785422037 1071605877 /nfs/dbraw/zinc/60/58/77/1071605877.db2.gz GJULPWTYCKXDBV-UHFFFAOYSA-N 1 2 410.540 -0.006 20 10 HBCDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000788319278 1070409322 /nfs/dbraw/zinc/40/93/22/1070409322.db2.gz CFNYXZLWKQMOBO-IBGZPJMESA-N 1 2 420.510 -0.709 20 10 HBCDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000788319279 1070409384 /nfs/dbraw/zinc/40/93/84/1070409384.db2.gz CFNYXZLWKQMOBO-LJQANCHMSA-N 1 2 420.510 -0.709 20 10 HBCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NCc3ccnn3C)CC2)cc1 ZINC000788503772 1070416135 /nfs/dbraw/zinc/41/61/35/1070416135.db2.gz OEANIMXANHUJOE-UHFFFAOYSA-N 1 2 400.483 -0.017 20 10 HBCDLO O=C(C[N@H+]1CCC[C@@]2(C1)NC(=O)NC2=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000789378144 1070436399 /nfs/dbraw/zinc/43/63/99/1070436399.db2.gz OJGXIEUYNMLSAJ-FQEVSTJZSA-N 1 2 419.457 -0.048 20 10 HBCDLO O=C(C[N@@H+]1CCC[C@@]2(C1)NC(=O)NC2=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000789378144 1070436390 /nfs/dbraw/zinc/43/63/90/1070436390.db2.gz OJGXIEUYNMLSAJ-FQEVSTJZSA-N 1 2 419.457 -0.048 20 10 HBCDLO O=C(C[N@H+]1CCC[C@]2(C1)NC(=O)NC2=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000789378153 1070436308 /nfs/dbraw/zinc/43/63/08/1070436308.db2.gz OJGXIEUYNMLSAJ-HXUWFJFHSA-N 1 2 419.457 -0.048 20 10 HBCDLO O=C(C[N@@H+]1CCC[C@]2(C1)NC(=O)NC2=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000789378153 1070436303 /nfs/dbraw/zinc/43/63/03/1070436303.db2.gz OJGXIEUYNMLSAJ-HXUWFJFHSA-N 1 2 419.457 -0.048 20 10 HBCDLO COC(=O)CN1CC[NH+](C[C@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000789406506 1070438218 /nfs/dbraw/zinc/43/82/18/1070438218.db2.gz YNBYBUMWGASWKR-IBGZPJMESA-N 1 2 406.527 -0.031 20 10 HBCDLO COC(=O)CN1CC[NH+](C[C@@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000789406507 1070438084 /nfs/dbraw/zinc/43/80/84/1070438084.db2.gz YNBYBUMWGASWKR-LJQANCHMSA-N 1 2 406.527 -0.031 20 10 HBCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NCCn3cccn3)CC2)cc1 ZINC000793745051 1070533710 /nfs/dbraw/zinc/53/37/10/1070533710.db2.gz JHUAYRDOVSJJCY-UHFFFAOYSA-N 1 2 400.483 -0.054 20 10 HBCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NCc3cnn(C)c3)CC2)cc1 ZINC000793936762 1070544996 /nfs/dbraw/zinc/54/49/96/1070544996.db2.gz IBTXRRMQZBAJNC-UHFFFAOYSA-N 1 2 400.483 -0.017 20 10 HBCDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)C(=O)NCCCSc1nccs1 ZINC000806279629 1070634392 /nfs/dbraw/zinc/63/43/92/1070634392.db2.gz UOIMXIAJKVJWCB-CYBMUJFWSA-N 1 2 402.542 -0.107 20 10 HBCDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)C(=O)NCCCSc1nccs1 ZINC000806279630 1070634336 /nfs/dbraw/zinc/63/43/36/1070634336.db2.gz UOIMXIAJKVJWCB-ZDUSSCGKSA-N 1 2 402.542 -0.107 20 10 HBCDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)C(=O)NCc1ccc(N2CC=CC2)cc1 ZINC000807291821 1070687654 /nfs/dbraw/zinc/68/76/54/1070687654.db2.gz OWCIVXQROQNERZ-IBGZPJMESA-N 1 2 402.495 -0.170 20 10 HBCDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)C(=O)NCc1ccc(N2CC=CC2)cc1 ZINC000807291824 1070687458 /nfs/dbraw/zinc/68/74/58/1070687458.db2.gz OWCIVXQROQNERZ-LJQANCHMSA-N 1 2 402.495 -0.170 20 10 HBCDLO CCN(CC)S(=O)(=O)c1ccc(NNC=C2C(=O)N(C)C(=O)N(C)C2=O)[nH+]c1 ZINC000814319226 1070880302 /nfs/dbraw/zinc/88/03/02/1070880302.db2.gz UTNMXKLKBSIFGM-UHFFFAOYSA-N 1 2 410.456 -0.037 20 10 HBCDLO CN1C(=O)C(=CNNc2ccc(S(=O)(=O)N3CCCC3)c[nH+]2)C(=O)N(C)C1=O ZINC000914868174 1071657992 /nfs/dbraw/zinc/65/79/92/1071657992.db2.gz LSQMAJWWWZDOPP-UHFFFAOYSA-N 1 2 408.440 -0.283 20 10 HBCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3c[nH]nc3S(N)(=O)=O)CC2)cc1 ZINC001136454063 1071002554 /nfs/dbraw/zinc/00/25/54/1071002554.db2.gz IPNNCOIQRZTZSC-UHFFFAOYSA-N 1 2 408.484 -0.382 20 10 HBCDLO O=C(C[N@H+]1CC[C@H]2OCC(=O)N[C@@H]2C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC001170904557 1070974406 /nfs/dbraw/zinc/97/44/06/1070974406.db2.gz JJYAZXVGEGFSFO-SJLPKXTDSA-N 1 2 406.458 -0.132 20 10 HBCDLO O=C(C[N@@H+]1CC[C@H]2OCC(=O)N[C@@H]2C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC001170904557 1070974395 /nfs/dbraw/zinc/97/43/95/1070974395.db2.gz JJYAZXVGEGFSFO-SJLPKXTDSA-N 1 2 406.458 -0.132 20 10 HBCDLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCc1ccc(O)c(O)c1 ZINC001182157104 1071393919 /nfs/dbraw/zinc/39/39/19/1071393919.db2.gz HGMPQGSWJBVSPT-GJZGRUSLSA-N 1 2 415.450 -0.043 20 10 HBCDLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCc1ccc(O)c(O)c1 ZINC001182157104 1071393900 /nfs/dbraw/zinc/39/39/00/1071393900.db2.gz HGMPQGSWJBVSPT-GJZGRUSLSA-N 1 2 415.450 -0.043 20 10 HBCDLO Cc1cc(=O)oc2cc(O)c(C[N@@H+](C)CC(=O)N3CC(NS(C)(=O)=O)C3)cc12 ZINC001184359174 1071492249 /nfs/dbraw/zinc/49/22/49/1071492249.db2.gz LCDDJZRHIBLXGJ-UHFFFAOYSA-N 1 2 409.464 -0.001 20 10 HBCDLO Cc1cc(=O)oc2cc(O)c(C[N@H+](C)CC(=O)N3CC(NS(C)(=O)=O)C3)cc12 ZINC001184359174 1071492246 /nfs/dbraw/zinc/49/22/46/1071492246.db2.gz LCDDJZRHIBLXGJ-UHFFFAOYSA-N 1 2 409.464 -0.001 20 10 HBCDLO Cc1cc(=O)oc2cc(O)c(C[N@@H+](C)CC(=O)N3CC(N4CCNC(=O)C4)C3)cc12 ZINC001184359332 1071492206 /nfs/dbraw/zinc/49/22/06/1071492206.db2.gz NCTZWVNMBDQQEW-UHFFFAOYSA-N 1 2 414.462 -0.119 20 10 HBCDLO Cc1cc(=O)oc2cc(O)c(C[N@H+](C)CC(=O)N3CC(N4CCNC(=O)C4)C3)cc12 ZINC001184359332 1071492202 /nfs/dbraw/zinc/49/22/02/1071492202.db2.gz NCTZWVNMBDQQEW-UHFFFAOYSA-N 1 2 414.462 -0.119 20 10 HBCDLO Cc1cc(=O)oc2cc(O)c(C[N@@H+](C)CC(=O)NC3CN(S(C)(=O)=O)C3)cc12 ZINC001184362011 1071492071 /nfs/dbraw/zinc/49/20/71/1071492071.db2.gz MDDIBWCNFZNIDM-UHFFFAOYSA-N 1 2 409.464 -0.001 20 10 HBCDLO Cc1cc(=O)oc2cc(O)c(C[N@H+](C)CC(=O)NC3CN(S(C)(=O)=O)C3)cc12 ZINC001184362011 1071492064 /nfs/dbraw/zinc/49/20/64/1071492064.db2.gz MDDIBWCNFZNIDM-UHFFFAOYSA-N 1 2 409.464 -0.001 20 10 HBCDLO Cc1cc(=O)oc2cc(O)c(C[N@@H+](C)CC(=O)N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)cc12 ZINC001184362978 1071491998 /nfs/dbraw/zinc/49/19/98/1071491998.db2.gz ZGVNFEPUBZXHMG-NRSSNHDFSA-N 1 2 406.435 -0.542 20 10 HBCDLO Cc1cc(=O)oc2cc(O)c(C[N@H+](C)CC(=O)N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)cc12 ZINC001184362978 1071491993 /nfs/dbraw/zinc/49/19/93/1071491993.db2.gz ZGVNFEPUBZXHMG-NRSSNHDFSA-N 1 2 406.435 -0.542 20 10 HBCDLO CS(=O)(=O)N(CC[NH3+])C(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185542448 1071518762 /nfs/dbraw/zinc/51/87/62/1071518762.db2.gz SSFJZELOEANZHP-LURJTMIESA-N 1 2 412.376 -0.673 20 10 HBCDLO CS(=O)(=O)N(CC[NH3+])C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185542449 1071519190 /nfs/dbraw/zinc/51/91/90/1071519190.db2.gz SSFJZELOEANZHP-ZCFIWIBFSA-N 1 2 412.376 -0.673 20 10 HBCDLO CCOC(=O)CN(CC[NH3+])C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185558817 1071518958 /nfs/dbraw/zinc/51/89/58/1071518958.db2.gz RBYPPOPUQMYBHT-MRVPVSSYSA-N 1 2 420.374 -0.070 20 10 HBCDLO CCOC(=O)CN(CC[NH3+])C(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185558826 1071518720 /nfs/dbraw/zinc/51/87/20/1071518720.db2.gz RBYPPOPUQMYBHT-QMMMGPOBSA-N 1 2 420.374 -0.070 20 10 HBCDLO COc1cc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N2CCC[C@H]2C(N)=O)cc(O)c1O ZINC001193132763 1071678402 /nfs/dbraw/zinc/67/84/02/1071678402.db2.gz XLTXTXUAMVZPDW-STQMWFEESA-N 1 2 417.422 -0.353 20 10 HBCDLO COc1cc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N2CCC[C@H]2C(N)=O)cc(O)c1O ZINC001193132763 1071678400 /nfs/dbraw/zinc/67/84/00/1071678400.db2.gz XLTXTXUAMVZPDW-STQMWFEESA-N 1 2 417.422 -0.353 20 10 HBCDLO