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)C(=O)C(=C[C@@]2(C)[C@@H]3CC[C@]4(CO4)C[C@@]3(C)CC[C@@H]2C)C1=O ZINC000042876999 205098192 /nfs/dbraw/zinc/09/81/92/205098192.db2.gz GADBSBRCTMKTAH-NASZQUBRSA-N 0 2 374.477 3.882 1 30 FHEFLN COc1cc2oc(C(C)(C)O)cc2c(O)c1C(=O)/C=C/c1ccc(O)cc1 ZINC000095099540 291077859 /nfs/dbraw/zinc/07/78/59/291077859.db2.gz SKPKCFKAJRFIKT-RMKNXTFCSA-N 0 2 368.385 3.976 1 30 biogenic,in-vitro FHEFLN Cc1cc(O)c(C(=O)/C=C/C=C2/N(C)c3ccccc3C2(C)C)c(=O)o1 ZINC000040918815 205084748 /nfs/dbraw/zinc/08/47/48/205084748.db2.gz BXUIKZAMCHNJEM-PFMZDYLOSA-N 0 2 351.402 3.704 1 30 FHEFLN CCCCCCCOc1ccc(CC[C@@](C)([NH3+])CO[P@@](=O)([O-])O)cc1 ZINC000044032233 205106135 /nfs/dbraw/zinc/10/61/35/205106135.db2.gz NMRLBSIYIBOLLJ-GOSISDBHSA-N 0 2 373.430 3.795 1 30 in-vitro FHEFLN CCCCCCCOc1ccc(CC[C@@](C)([NH3+])CO[P@](=O)([O-])O)cc1 ZINC000044032233 205106139 /nfs/dbraw/zinc/10/61/39/205106139.db2.gz NMRLBSIYIBOLLJ-GOSISDBHSA-N 0 2 373.430 3.795 1 30 in-vitro FHEFLN O=S(=O)(N=C(O)Nc1ccc(Cl)cc1)c1ccc2ccoc2c1 ZINC000003787131 204110196 /nfs/dbraw/zinc/11/01/96/204110196.db2.gz SPCMDHYHPJKSJU-UHFFFAOYSA-N 0 2 350.783 3.801 1 30 FHEFLN C=CCc1cc(/C=N\O)c(O)c(-c2cc(/C=N/O)c(O)c(CC=C)c2)c1 ZINC000043069568 205098977 /nfs/dbraw/zinc/09/89/77/205098977.db2.gz NQPBBUUQUOPWDH-ZCJKAFFOSA-N 0 2 352.390 3.838 1 30 FHEFLN O=S(=O)(Nc1ccc2c(c1)/C(=N/O)c1ccccc1-2)c1ccccc1F ZINC000102940068 222315309 /nfs/dbraw/zinc/31/53/09/222315309.db2.gz SJHNCEZKOYCERN-XUTLUUPISA-N 0 2 368.389 3.834 1 30 FHEFLN Cc1cc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc(C)c1C#N ZINC000045358473 208332096 /nfs/dbraw/zinc/33/20/96/208332096.db2.gz AFNYQXYKHONVQH-KRWDZBQOSA-N 0 2 352.415 3.862 1 30 FHEFLN CCCCCCCCCCCCCCOc1c(O)oc([C@H](O)CO)c1O ZINC000101477656 209226405 /nfs/dbraw/zinc/22/64/05/209226405.db2.gz JZJZPSOEHAPCNC-AEFFLSMTSA-N 0 2 372.502 3.752 1 30 FHEFLN CC1=C(O)[C@](C)(Cc2ccc(I)cc2)SC1=O ZINC000013553946 207467510 /nfs/dbraw/zinc/46/75/10/207467510.db2.gz LGONZPJEKDSQJF-ZDUSSCGKSA-N 0 2 360.216 3.698 1 30 FHEFLN CCCCCCCCc1ccc(CC[C@@H]([NH3+])CO[P@@](=O)([O-])O)cc1 ZINC000036178138 208148912 /nfs/dbraw/zinc/14/89/12/208148912.db2.gz JBPVYJJIRRUCJU-GOSISDBHSA-N 0 2 357.431 3.959 1 30 FHEFLN CCCCCCCCc1ccc(CC[C@@H]([NH3+])CO[P@](=O)([O-])O)cc1 ZINC000036178138 208148917 /nfs/dbraw/zinc/14/89/17/208148917.db2.gz JBPVYJJIRRUCJU-GOSISDBHSA-N 0 2 357.431 3.959 1 30 FHEFLN COC1CC(=O)C(=O)C(=C[C@@]2(C)[C@@H]3CC[C@]4(CO4)C[C@]3(C)CC[C@@H]2C)C1=O ZINC000044386825 208313923 /nfs/dbraw/zinc/31/39/23/208313923.db2.gz GADBSBRCTMKTAH-XAYDSTPHSA-N 0 2 374.477 3.882 1 30 FHEFLN CCCCCCCCc1ccc(CC[C@H]([NH3+])CO[P@@](=O)([O-])O)cc1 ZINC000036178134 208150620 /nfs/dbraw/zinc/15/06/20/208150620.db2.gz JBPVYJJIRRUCJU-SFHVURJKSA-N 0 2 357.431 3.959 1 30 FHEFLN CCCCCCCCc1ccc(CC[C@H]([NH3+])CO[P@](=O)([O-])O)cc1 ZINC000036178134 208150626 /nfs/dbraw/zinc/15/06/26/208150626.db2.gz JBPVYJJIRRUCJU-SFHVURJKSA-N 0 2 357.431 3.959 1 30 FHEFLN Cc1ccc(NC2=C(Cl)C(=O)c3[nH]c(-c4cccnc4)nc3C2=O)cc1 ZINC000040379565 208248596 /nfs/dbraw/zinc/24/85/96/208248596.db2.gz FJIRIQMJMUXAKN-UHFFFAOYSA-N 0 2 364.792 3.722 1 30 FHEFLN Cc1ccc(NC2=C(Cl)C(=O)c3nc(-c4cccnc4)[nH]c3C2=O)cc1 ZINC000040379565 208248600 /nfs/dbraw/zinc/24/86/00/208248600.db2.gz FJIRIQMJMUXAKN-UHFFFAOYSA-N 0 2 364.792 3.722 1 30 FHEFLN CCOc1ccc2c(c1)NC(=O)[C@H](c1oc(-c3ccccc3)cc1O)S2 ZINC000102946043 222314773 /nfs/dbraw/zinc/31/47/73/222314773.db2.gz ORVDMFFAKNGAAC-MOPGFXCFSA-N 0 2 367.426 3.507 1 30 FHEFLN CCOc1ccc2c(c1)NC(=O)[C@H](C1OC(c3ccccc3)=CC1=O)S2 ZINC000102946043 222314780 /nfs/dbraw/zinc/31/47/80/222314780.db2.gz ORVDMFFAKNGAAC-MOPGFXCFSA-N 0 2 367.426 3.507 1 30 FHEFLN N#Cc1ccc(Cn2cc(C(=O)O)c(=O)c3cccc(C(F)(F)F)c32)cc1 ZINC000096934459 222142420 /nfs/dbraw/zinc/14/24/20/222142420.db2.gz MHLDIEGTEBFSEK-UHFFFAOYSA-N 0 2 372.302 3.638 1 30 FHEFLN C=C1C(=O)C(=O)C(c2c(C)cc(C)c(Br)c2C)C(O)C1=O ZINC000103052443 222319570 /nfs/dbraw/zinc/31/95/70/222319570.db2.gz VHNZYWHVMHKOGR-UHFFFAOYSA-N 0 2 351.196 3.627 1 30 FHEFLN CN(C(S)=C1C(=O)c2cc(Cl)ccc2N(C)C1=O)c1ccccc1 ZINC000100832880 222253597 /nfs/dbraw/zinc/25/35/97/222253597.db2.gz YMZSSLOWXABMKK-OBGWFSINSA-N 0 2 358.850 3.777 1 30 FHEFLN CCOc1ccc2c(c1)NC(=O)[C@@H](c1oc(-c3ccccc3)cc1O)S2 ZINC000102946045 222314621 /nfs/dbraw/zinc/31/46/21/222314621.db2.gz ORVDMFFAKNGAAC-RTBURBONSA-N 0 2 367.426 3.507 1 30 FHEFLN CCOc1ccc2c(c1)NC(=O)[C@@H](C1OC(c3ccccc3)=CC1=O)S2 ZINC000102946045 222314625 /nfs/dbraw/zinc/31/46/25/222314625.db2.gz ORVDMFFAKNGAAC-RTBURBONSA-N 0 2 367.426 3.507 1 30 FHEFLN CCOc1ccc2c(c1)NC(=O)[C@@H](c1oc(-c3ccccc3)cc1O)S2 ZINC000102946041 222315621 /nfs/dbraw/zinc/31/56/21/222315621.db2.gz ORVDMFFAKNGAAC-RBUKOAKNSA-N 0 2 367.426 3.507 1 30 FHEFLN CCOc1ccc2c(c1)NC(=O)[C@@H](C1OC(c3ccccc3)=CC1=O)S2 ZINC000102946041 222315625 /nfs/dbraw/zinc/31/56/25/222315625.db2.gz ORVDMFFAKNGAAC-RBUKOAKNSA-N 0 2 367.426 3.507 1 30 FHEFLN CCCCCCCCCCCCCCOc1c(O)oc([C@@H](O)CO)c1O ZINC000101477660 222276701 /nfs/dbraw/zinc/27/67/01/222276701.db2.gz JZJZPSOEHAPCNC-FUHWJXTLSA-N 0 2 372.502 3.752 1 30 FHEFLN CCOC(=O)c1c(C)oc2c1c(/C=[NH+]/CCC(=O)[O-])c(O)c1ccccc21 ZINC000101676999 222281274 /nfs/dbraw/zinc/28/12/74/222281274.db2.gz RUZRZEJIFSSCIA-UFFVCSGVSA-N 0 2 369.373 3.670 1 30 FHEFLN CCOc1ccc2c(c1)NC(=O)[C@H](c1oc(-c3ccccc3)cc1O)S2 ZINC000102946039 222315588 /nfs/dbraw/zinc/31/55/88/222315588.db2.gz ORVDMFFAKNGAAC-OALUTQOASA-N 0 2 367.426 3.507 1 30 FHEFLN CCOc1ccc2c(c1)NC(=O)[C@H](C1OC(c3ccccc3)=CC1=O)S2 ZINC000102946039 222315592 /nfs/dbraw/zinc/31/55/92/222315592.db2.gz ORVDMFFAKNGAAC-OALUTQOASA-N 0 2 367.426 3.507 1 30 FHEFLN