smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](C)N)ccc3C[C@H]2C(=O)NO)cc1 ZINC000001546427 562922773 /nfs/dbraw/zinc/92/27/73/562922773.db2.gz MKTUSESWUSYVIL-SGTLLEGYSA-N 0 3 448.501 0.602 1 30 ICEFHN CC#CCOc1ccc(S(=O)(=O)N2C[C@H](C[NH3+])SC(C)(C)[C@@H]2C(=O)N[O-])cc1 ZINC000003817228 562938606 /nfs/dbraw/zinc/93/86/06/562938606.db2.gz XNLVNQQMTWGGIM-HOCLYGCPSA-N 0 3 427.548 0.806 1 30 ICEFHN COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](C)N)ccc3C[C@@H]2C(=O)NO)cc1 ZINC000003939392 562939614 /nfs/dbraw/zinc/93/96/14/562939614.db2.gz MKTUSESWUSYVIL-KPZWWZAWSA-N 0 3 448.501 0.602 1 30 ICEFHN COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)CN)ccc3C[C@@H]2C(=O)NO)cc1 ZINC000013472382 562988105 /nfs/dbraw/zinc/98/81/05/562988105.db2.gz SMPHUFVVRJUBEO-QGZVFWFLSA-N 0 3 434.474 0.213 1 30 ICEFHN C[NH+](C)CCCOc1ccc(S(=O)(=O)N2Cc3nccnc3C[C@@H]2C(=O)N[O-])cc1 ZINC000013472413 562988021 /nfs/dbraw/zinc/98/80/21/562988021.db2.gz UMSHTGFWGUSKDF-GOSISDBHSA-N 0 3 435.506 0.428 1 30 ICEFHN O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1cccc(O)c1)[C@@H](C(=O)N[O-])C1C[NH2+]C1 ZINC000013488788 562989808 /nfs/dbraw/zinc/98/98/08/562989808.db2.gz WJSHWQQLHGDLFX-CGXNFDGLSA-N 0 3 425.485 0.666 1 30 ICEFHN N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1 ZINC000013679147 563000781 /nfs/dbraw/zinc/00/07/81/563000781.db2.gz FFVYIARXOOWGNK-SFHVURJKSA-N 0 3 433.459 0.743 1 30 ICEFHN COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNCCS ZINC000026644194 563034454 /nfs/dbraw/zinc/03/44/54/563034454.db2.gz KFOHRXOVVBHHHQ-IRXDYDNUSA-N 0 3 439.603 0.870 1 30 ICEFHN CS(=O)(=O)Nc1ccc(C(=O)NCCNC[C@@H](O)COc2ccccc2C#N)cc1 ZINC000026733440 563036068 /nfs/dbraw/zinc/03/60/68/563036068.db2.gz QYRRRQWGGISMAD-GOSISDBHSA-N 0 3 432.502 0.689 1 30 ICEFHN CS(=O)(=O)Nc1ccc(C(=O)NCCNC[C@H](O)COc2ccccc2C#N)cc1 ZINC000026733444 563036056 /nfs/dbraw/zinc/03/60/56/563036056.db2.gz QYRRRQWGGISMAD-SFHVURJKSA-N 0 3 432.502 0.689 1 30 ICEFHN C=CCOc1ccc(/C=C(\C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1CNCC ZINC000026749640 563036548 /nfs/dbraw/zinc/03/65/48/563036548.db2.gz HFMGNLAYWGTTSD-JCKAFQEPSA-N 0 3 448.516 0.087 1 30 ICEFHN CC(=O)NCc1ccc(OCC(=O)NCCNC[C@@H](O)COc2ccccc2C#N)cc1 ZINC000027109170 563039995 /nfs/dbraw/zinc/03/99/95/563039995.db2.gz FJKRDOAOWHQWDL-HXUWFJFHSA-N 0 3 440.500 0.719 1 30 ICEFHN CC(=O)NCc1ccc(OCC(=O)NCCNC[C@H](O)COc2ccccc2C#N)cc1 ZINC000027109173 563039980 /nfs/dbraw/zinc/03/99/80/563039980.db2.gz FJKRDOAOWHQWDL-FQEVSTJZSA-N 0 3 440.500 0.719 1 30 ICEFHN CS(=O)(=O)Nc1ccc(CC(=O)NCCNC[C@@H](O)COc2ccccc2C#N)cc1 ZINC000027109548 563040004 /nfs/dbraw/zinc/04/00/04/563040004.db2.gz GEFMZCAMOLRGFX-LJQANCHMSA-N 0 3 446.529 0.618 1 30 ICEFHN CS(=O)(=O)Nc1ccc(CC(=O)NCCNC[C@H](O)COc2ccccc2C#N)cc1 ZINC000027109550 563040115 /nfs/dbraw/zinc/04/01/15/563040115.db2.gz GEFMZCAMOLRGFX-IBGZPJMESA-N 0 3 446.529 0.618 1 30 ICEFHN N#Cc1ccccc1OC[C@H](O)CNCCNC(=O)COc1ccc(CC(N)=O)cc1 ZINC000027184325 563040190 /nfs/dbraw/zinc/04/01/90/563040190.db2.gz VTTLYVDSCWBHJA-GOSISDBHSA-N 0 3 426.473 0.111 1 30 ICEFHN N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)COc1ccc(CC(N)=O)cc1 ZINC000027184331 563040262 /nfs/dbraw/zinc/04/02/62/563040262.db2.gz VTTLYVDSCWBHJA-SFHVURJKSA-N 0 3 426.473 0.111 1 30 ICEFHN C#C[C@H](CC(=O)OCC)NC(=O)CN1CCc2cc(F)c(N3CCNCC3)cc2C1=O ZINC000027522277 563042824 /nfs/dbraw/zinc/04/28/24/563042824.db2.gz WMVMLALGNLZWOJ-MRXNPFEDSA-N 0 3 430.480 0.305 1 30 ICEFHN CCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCNCC3)C[C@@H]2C(=O)NO)cc1 ZINC000027621207 563044505 /nfs/dbraw/zinc/04/45/05/563044505.db2.gz AWPBSKGASHYAHG-AFDUHFSSSA-N 0 3 439.538 0.395 1 30 ICEFHN C#C[C@H](CC(=O)OCC)NC(=O)CN1CCc2ccc(N3CCNCC3)c(Cl)c2C1=O ZINC000028098384 563050522 /nfs/dbraw/zinc/05/05/22/563050522.db2.gz ZFCWKBKYTMATIW-MRXNPFEDSA-N 0 3 446.935 0.819 1 30 ICEFHN CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCC[NH3+])cc2)[C@H]1C(=O)N[O-] ZINC000028571035 563059197 /nfs/dbraw/zinc/05/91/97/563059197.db2.gz DOPZAFIJEYWGQT-INIZCTEOSA-N 0 3 427.548 0.808 1 30 ICEFHN Cc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCNC(N)=N[N+](=O)[O-])CN2)c(C)c1 ZINC000029124787 563074188 /nfs/dbraw/zinc/07/41/88/563074188.db2.gz RIDKUVGSGZYIDG-RDJZCZTQSA-N 0 3 433.513 0.745 1 30 ICEFHN NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc(Cl)cc2)C1 ZINC000029125101 563074281 /nfs/dbraw/zinc/07/42/81/563074281.db2.gz MVEYUWCKAGQITF-GJZGRUSLSA-N 0 3 439.904 0.782 1 30 ICEFHN NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cccc(Cl)c2)C1 ZINC000029125173 563074246 /nfs/dbraw/zinc/07/42/46/563074246.db2.gz NQEOGTKIDXDCGC-GJZGRUSLSA-N 0 3 439.904 0.782 1 30 ICEFHN NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccccc2Cl)C1 ZINC000029125176 563074238 /nfs/dbraw/zinc/07/42/38/563074238.db2.gz QYPJVWSCCFDRGW-WFASDCNBSA-N 0 3 439.904 0.782 1 30 ICEFHN NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cc(F)cc(F)c2)C1 ZINC000029125212 563074224 /nfs/dbraw/zinc/07/42/24/563074224.db2.gz DLWWFJDWGMGDBA-GJZGRUSLSA-N 0 3 441.439 0.406 1 30 ICEFHN NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc(F)cc2F)C1 ZINC000029125240 563074275 /nfs/dbraw/zinc/07/42/75/563074275.db2.gz IIZJZBJQAQRLCW-WFASDCNBSA-N 0 3 441.439 0.406 1 30 ICEFHN NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc(F)c(F)c2)C1 ZINC000029125241 563074273 /nfs/dbraw/zinc/07/42/73/563074273.db2.gz LAIYNFNDJADVDG-WFASDCNBSA-N 0 3 441.439 0.406 1 30 ICEFHN CCOc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCNC(N)=N[N+](=O)[O-])CN2)cc1 ZINC000029125312 563074285 /nfs/dbraw/zinc/07/42/85/563074285.db2.gz HJIOQYKVVYVGNX-RDJZCZTQSA-N 0 3 449.512 0.527 1 30 ICEFHN COc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCNC(N)=N[N+](=O)[O-])CN2)cc1 ZINC000029125314 563074234 /nfs/dbraw/zinc/07/42/34/563074234.db2.gz ZHQSKAFGYMGVFQ-HOCLYGCPSA-N 0 3 435.485 0.137 1 30 ICEFHN CNC(=O)[C@@H]1CCC[NH2+]CCCCO[C@H](C(=O)N[O-])[C@@H](CCCc2ccccc2)C(=O)N1 ZINC000029249458 563077305 /nfs/dbraw/zinc/07/73/05/563077305.db2.gz UEXHODHUQXSZDN-AABGKKOBSA-N 0 3 448.564 0.911 1 30 ICEFHN N#Cc1c(C(=O)NCCN(CCO)C[C@@H](O)Cn2ccnc2[N+](=O)[O-])cn2ccccc12 ZINC000029563118 563082392 /nfs/dbraw/zinc/08/23/92/563082392.db2.gz ROOWAJNIDKVBME-OAHLLOKOSA-N 0 3 441.448 0.001 1 30 ICEFHN N#Cc1c(C(=O)NCCN(CCO)C[C@H](O)Cn2ccnc2[N+](=O)[O-])cn2ccccc12 ZINC000029563122 563082379 /nfs/dbraw/zinc/08/23/79/563082379.db2.gz ROOWAJNIDKVBME-HNNXBMFYSA-N 0 3 441.448 0.001 1 30 ICEFHN CC[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)C(=O)N1CCC[C@H]1C#N ZINC000040406425 563101378 /nfs/dbraw/zinc/10/13/78/563101378.db2.gz FXRTUMKYNCTTEO-XUJVJEKNSA-N 0 3 427.431 0.897 1 30 ICEFHN CN1CCN(CCCCN2C(=O)CN(N=C3CCOc4ccc(C(N)=O)cc43)C2=O)CC1 ZINC000040899069 563110840 /nfs/dbraw/zinc/11/08/40/563110840.db2.gz KKLNPRCVCJWFJT-HKOYGPOVSA-N 0 3 442.520 0.564 1 30 ICEFHN CO[C@]12[C@@H]3N[C@@H]3CN1c1c(c([O-])c(/N=C3/C=CC(=[NH2+])N=C3)c(C)c1O)[C@@H]2COC(N)=O ZINC000052618159 563140820 /nfs/dbraw/zinc/14/08/20/563140820.db2.gz CIMSNPVVJHWKRW-BAFQGGFUSA-N 0 3 426.433 0.792 1 30 ICEFHN CO[C@@]12[C@@H]3N[C@@H]3CN1c1c(c([O-])c(/N=C3/C=CC(=[NH2+])N=C3)c(C)c1O)[C@@H]2COC(N)=O ZINC000058525224 563144016 /nfs/dbraw/zinc/14/40/16/563144016.db2.gz CIMSNPVVJHWKRW-OSDSXJGSSA-N 0 3 426.433 0.792 1 30 ICEFHN CC(C)[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2 ZINC000072104636 563162942 /nfs/dbraw/zinc/16/29/42/563162942.db2.gz PWBUHUPGMVWCHG-ZFWWWQNUSA-N 0 3 432.612 0.929 1 30 ICEFHN COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@H](C)N)cc1 ZINC000072104726 563162935 /nfs/dbraw/zinc/16/29/35/563162935.db2.gz FDIXDVXLQRQXTA-DJJJIMSYSA-N 0 3 442.472 0.819 1 30 ICEFHN O=C(CCCCCNC(=O)[C@@H]1CC2(CN1C(=O)C1CC[NH2+]CC1)SCCS2)N[O-] ZINC000072106566 563163079 /nfs/dbraw/zinc/16/30/79/563163079.db2.gz HPYFCOMJDOTJLE-HNNXBMFYSA-N 0 3 444.623 0.945 1 30 ICEFHN CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NO ZINC000084671692 563175359 /nfs/dbraw/zinc/17/53/59/563175359.db2.gz ODMOSMMJOUTWGM-BZSNNMDCSA-N 0 3 430.509 0.043 1 30 ICEFHN CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NO ZINC000084671692 563175358 /nfs/dbraw/zinc/17/53/58/563175358.db2.gz ODMOSMMJOUTWGM-BZSNNMDCSA-N 0 3 430.509 0.043 1 30 ICEFHN CC(C)(CC(=O)N1CCn2nc(C(F)(F)F)nc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N ZINC000084899137 563179976 /nfs/dbraw/zinc/17/99/76/563179976.db2.gz MSPNDOMTQAOOGA-SMDDNHRTSA-N 0 3 427.431 0.897 1 30 ICEFHN NC(=[NH2+])NCCCC[C@H](NC(=O)[C@H](CC(=O)N[O-])Cc1ccc2ccccc2c1)C(N)=O ZINC000095582138 563187772 /nfs/dbraw/zinc/18/77/72/563187772.db2.gz QSBNBKADDGUXQE-ROUUACIJSA-N 0 3 442.520 0.517 1 30 ICEFHN NC(=[NH2+])NCCCC[C@H](NC(=O)[C@@H](CC(=O)N[O-])Cc1ccc2ccccc2c1)C(N)=O ZINC000095582539 563187969 /nfs/dbraw/zinc/18/79/69/563187969.db2.gz QSBNBKADDGUXQE-MSOLQXFVSA-N 0 3 442.520 0.517 1 30 ICEFHN NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](CC(=O)N[O-])Cc1ccc2ccccc2c1)C(N)=O ZINC000095582728 563187953 /nfs/dbraw/zinc/18/79/53/563187953.db2.gz ISWGHAHDEZLEFR-SJORKVTESA-N 0 3 428.493 0.127 1 30 ICEFHN NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC(=O)N[O-])Cc1ccc2ccccc2c1)C(N)=O ZINC000095583122 563188171 /nfs/dbraw/zinc/18/81/71/563188171.db2.gz ISWGHAHDEZLEFR-IRXDYDNUSA-N 0 3 428.493 0.127 1 30 ICEFHN CCN1C[C@]23O[C@H]2C[C@H](O)[C@]24[C@H]1[C@H](C[C@H]32)[C@@]1(OC(C)=O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC ZINC000095909265 291311336 /nfs/dbraw/zinc/31/13/36/291311336.db2.gz ILGAPGCSXYBIJK-KTNVHQDHSA-N 0 3 449.544 0.332 1 30 biogenic,in-vitro ICEFHN NC(=O)c1ncn([C@@H]2O[C@H](CNCc3ccccc3C#Cc3ccccc3)[C@@H](O)[C@H]2O)n1 ZINC000061935903 563150843 /nfs/dbraw/zinc/15/08/43/563150843.db2.gz SUFNIWHANXVGBF-GLHSZLCASA-N 0 3 433.468 0.186 3 30 ICEFHN CC(C)(O)C#Cc1ccc(CNC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)s1 ZINC000061945136 563151112 /nfs/dbraw/zinc/15/11/12/563151112.db2.gz GHNGCFYNXNHKHN-NVQRDWNXSA-N 0 3 444.517 0.001 3 30 ICEFHN C#CCn1cc(CNC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)c2ccccc21 ZINC000061947283 563151468 /nfs/dbraw/zinc/15/14/68/563151468.db2.gz PAQCXGMFCNYEDF-WGQQHEPDSA-N 0 3 433.472 0.405 3 30 ICEFHN