smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc2c(c1)nc1ccccc1c2Nc1cccnc1 ZINC000003909556 570384392 /nfs/dbraw/zinc/38/43/92/570384392.db2.gz JLRSDWPIUIYLKY-UHFFFAOYSA-N 0 3 271.323 4.527 50 10 CJCAHN Oc1cccc(Nc2c3ccccc3nc3ccccc32)c1 ZINC000003953550 567181419 /nfs/dbraw/zinc/18/14/19/567181419.db2.gz MIJMJOMZVVWZPN-UHFFFAOYSA-N 0 3 286.334 4.837 50 10 CJCAHN c1ccc(Nc2c3ccccc3nc3ccccc32)nc1 ZINC000004151276 567019355 /nfs/dbraw/zinc/01/93/55/567019355.db2.gz ZJEWFPBFQJVEEW-UHFFFAOYSA-N 0 3 271.323 4.527 50 10 CJCAHN c1csc(Nc2c3ccccc3nc3ccccc32)n1 ZINC000004178530 567855917 /nfs/dbraw/zinc/85/59/17/567855917.db2.gz UBIRHIAEMDOENW-UHFFFAOYSA-N 0 3 277.352 4.588 50 10 CJCAHN Oc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000005162775 170072794 /nfs/dbraw/zinc/07/27/94/170072794.db2.gz YJRBRXLARFRAFB-UHFFFAOYSA-N 0 3 286.334 4.837 50 10 CJCAHN Oc1ccccc1Nc1c2ccccc2nc2ccccc21 ZINC000005162786 170072622 /nfs/dbraw/zinc/07/26/22/170072622.db2.gz XOVABTQUHPCHMK-UHFFFAOYSA-N 0 3 286.334 4.837 50 10 CJCAHN CN(C)c1ccc(/C=C/C2=Nc3ccccc3C2(C)C)cc1 ZINC000005305316 170084387 /nfs/dbraw/zinc/08/43/87/170084387.db2.gz SXGAOGLBVSAZEI-SDNWHVSQSA-N 0 3 290.410 4.830 50 10 CJCAHN Cc1cc([O-])c(C[N@H+](C)[C@@H]2CCCc3ccccc32)cc1C ZINC000032899412 567870945 /nfs/dbraw/zinc/87/09/45/567870945.db2.gz PNPHDFQKIFVKNH-LJQANCHMSA-N 0 3 295.426 4.518 50 10 CJCAHN Cc1cc([O-])c(C[N@@H+](C)[C@@H]2CCCc3ccccc32)cc1C ZINC000032899412 567870944 /nfs/dbraw/zinc/87/09/44/567870944.db2.gz PNPHDFQKIFVKNH-LJQANCHMSA-N 0 3 295.426 4.518 50 10 CJCAHN Cc1cc([O-])c(C[N@H+](C)[C@H]2CCCc3ccccc32)cc1C ZINC000032899413 567871022 /nfs/dbraw/zinc/87/10/22/567871022.db2.gz PNPHDFQKIFVKNH-IBGZPJMESA-N 0 3 295.426 4.518 50 10 CJCAHN Cc1cc([O-])c(C[N@@H+](C)[C@H]2CCCc3ccccc32)cc1C ZINC000032899413 567871021 /nfs/dbraw/zinc/87/10/21/567871021.db2.gz PNPHDFQKIFVKNH-IBGZPJMESA-N 0 3 295.426 4.518 50 10 CJCAHN [O-]c1ccccc1C[N@H+]1CCCCC[C@@H]1c1cccs1 ZINC000033087326 567886680 /nfs/dbraw/zinc/88/66/80/567886680.db2.gz NDYLXVWLCYVATF-OAHLLOKOSA-N 0 3 287.428 4.571 50 10 CJCAHN [O-]c1ccccc1C[N@@H+]1CCCCC[C@@H]1c1cccs1 ZINC000033087326 567886679 /nfs/dbraw/zinc/88/66/79/567886679.db2.gz NDYLXVWLCYVATF-OAHLLOKOSA-N 0 3 287.428 4.571 50 10 CJCAHN [O-]c1ccccc1C[N@H+]1CCCCC[C@H]1c1cccs1 ZINC000033087327 567886685 /nfs/dbraw/zinc/88/66/85/567886685.db2.gz NDYLXVWLCYVATF-HNNXBMFYSA-N 0 3 287.428 4.571 50 10 CJCAHN [O-]c1ccccc1C[N@@H+]1CCCCC[C@H]1c1cccs1 ZINC000033087327 567886684 /nfs/dbraw/zinc/88/66/84/567886684.db2.gz NDYLXVWLCYVATF-HNNXBMFYSA-N 0 3 287.428 4.571 50 10 CJCAHN [O-]c1ccc(-c2ccc(F)cc2)cc1C[NH2+]C1CCCCC1 ZINC000045303175 175355911 /nfs/dbraw/zinc/35/59/11/175355911.db2.gz WIEPRICGBXKDKU-UHFFFAOYSA-N 0 3 299.389 4.621 50 10 CJCAHN C1=C(N2CCC(Cc3ccccc3)CC2)Cc2ccccc21 ZINC000055145587 570240858 /nfs/dbraw/zinc/24/08/58/570240858.db2.gz KGKZCQKVXUWKDZ-UHFFFAOYSA-N 0 3 289.422 4.538 50 10 CJCAHN Cc1cc([O-])c(C[N@H+]2CC[C@@H]2c2ccccc2)cc1C(C)C ZINC000058417076 567895815 /nfs/dbraw/zinc/89/58/15/567895815.db2.gz NYFQEHGTFYZRKR-LJQANCHMSA-N 0 3 295.426 4.771 50 10 CJCAHN Cc1cc([O-])c(C[N@@H+]2CC[C@@H]2c2ccccc2)cc1C(C)C ZINC000058417076 567895814 /nfs/dbraw/zinc/89/58/14/567895814.db2.gz NYFQEHGTFYZRKR-LJQANCHMSA-N 0 3 295.426 4.771 50 10 CJCAHN Cc1cc(O)c(CN2CC[C@@H]2c2ccccc2)cc1C(C)C ZINC000058417076 567895813 /nfs/dbraw/zinc/89/58/13/567895813.db2.gz NYFQEHGTFYZRKR-LJQANCHMSA-N 0 3 295.426 4.771 50 10 CJCAHN Cc1cc([O-])c(C[N@H+]2CC[C@H]2c2ccccc2)cc1C(C)C ZINC000058417079 567896082 /nfs/dbraw/zinc/89/60/82/567896082.db2.gz NYFQEHGTFYZRKR-IBGZPJMESA-N 0 3 295.426 4.771 50 10 CJCAHN Cc1cc([O-])c(C[N@@H+]2CC[C@H]2c2ccccc2)cc1C(C)C ZINC000058417079 567896081 /nfs/dbraw/zinc/89/60/81/567896081.db2.gz NYFQEHGTFYZRKR-IBGZPJMESA-N 0 3 295.426 4.771 50 10 CJCAHN Cc1cc(O)c(CN2CC[C@H]2c2ccccc2)cc1C(C)C ZINC000058417079 567896080 /nfs/dbraw/zinc/89/60/80/567896080.db2.gz NYFQEHGTFYZRKR-IBGZPJMESA-N 0 3 295.426 4.771 50 10 CJCAHN Cc1cc([O-])c(C[N@@H+](C2CC2)C2CCCC2)cc1C(C)C ZINC000058789439 567896406 /nfs/dbraw/zinc/89/64/06/567896406.db2.gz UQJNEODXMNLPFY-UHFFFAOYSA-N 0 3 287.447 4.731 50 10 CJCAHN Cc1cc([O-])c(C[N@H+](C2CC2)C2CCCC2)cc1C(C)C ZINC000058789439 567896405 /nfs/dbraw/zinc/89/64/05/567896405.db2.gz UQJNEODXMNLPFY-UHFFFAOYSA-N 0 3 287.447 4.731 50 10 CJCAHN CC[NH+](CC)Cc1cc([C@@H]2CCCC[C@@H]2C)ccc1[O-] ZINC000096026332 567136464 /nfs/dbraw/zinc/13/64/64/567136464.db2.gz UFSMLQUMBCHYPA-WMLDXEAASA-N 0 3 275.436 4.528 50 10 CJCAHN CC[NH+](CC)Cc1cc([C@H]2CCCC[C@@H]2C)ccc1[O-] ZINC000096026333 567136651 /nfs/dbraw/zinc/13/66/51/567136651.db2.gz UFSMLQUMBCHYPA-YOEHRIQHSA-N 0 3 275.436 4.528 50 10 CJCAHN CC[NH+](CC)Cc1cc([C@@H]2CCCC[C@H]2C)ccc1[O-] ZINC000096026334 567136660 /nfs/dbraw/zinc/13/66/60/567136660.db2.gz UFSMLQUMBCHYPA-RHSMWYFYSA-N 0 3 275.436 4.528 50 10 CJCAHN CC[NH+](CC)Cc1cc([C@H]2CCCC[C@H]2C)ccc1[O-] ZINC000096026335 567136686 /nfs/dbraw/zinc/13/66/86/567136686.db2.gz UFSMLQUMBCHYPA-PBHICJAKSA-N 0 3 275.436 4.528 50 10 CJCAHN