smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CCS(=O)(=O)CCN1CCCC1)NCNC(=O)CCS(=O)(=O)CC[NH+]1CCCC1 ZINC000004427681 194389862 /nfs/dbraw/zinc/38/98/62/194389862.db2.gz MTBKGUWDVDBZLP-UHFFFAOYSA-N 1 1 480.653 -1.022 50 0 JAAAMO CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]cn1)C(=O)NCC(=O)OC(C)(C)C ZINC000008739970 554641749 /nfs/dbraw/zinc/64/17/49/554641749.db2.gz LFJOXOGCQDNJIX-OWCLPIDISA-N 1 1 495.581 -1.372 50 0 biogenic JAAAMO CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]cn1)C(=O)NCC(=O)OC(C)(C)C ZINC000008739973 554641789 /nfs/dbraw/zinc/64/17/89/554641789.db2.gz LFJOXOGCQDNJIX-PMPSAXMXSA-N 1 1 495.581 -1.372 50 0 biogenic JAAAMO CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)NCC(=O)OC(C)(C)C ZINC000012652272 195076774 /nfs/dbraw/zinc/07/67/74/195076774.db2.gz LFJOXOGCQDNJIX-HRCADAONSA-N 1 1 495.581 -1.372 50 0 biogenic JAAAMO CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)NCC(=O)OC(C)(C)C ZINC000012652280 195076847 /nfs/dbraw/zinc/07/68/47/195076847.db2.gz LFJOXOGCQDNJIX-JYJNAYRXSA-N 1 1 495.581 -1.372 50 0 biogenic JAAAMO CC1(C)NC(=O)N(C[C@H](O)CN2CC[NH+](C[C@@H](O)CN3C(=O)NC(C)(C)C3=O)CC2)C1=O ZINC000019882302 555527369 /nfs/dbraw/zinc/52/73/69/555527369.db2.gz KNVBPMIPDLGJEE-ZIAGYGMSSA-N 1 1 454.528 -2.013 50 0 JAAAMO CC1(C)NC(=O)N(C[C@@H](O)C[NH+]2CCN(C[C@H](O)CN3C(=O)NC(C)(C)C3=O)CC2)C1=O ZINC000019882305 555527419 /nfs/dbraw/zinc/52/74/19/555527419.db2.gz KNVBPMIPDLGJEE-KBPBESRZSA-N 1 1 454.528 -2.013 50 0 JAAAMO COc1ccc(OC[C@@H](O)Cn2c(N3CC[NH+](CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000019929676 555546820 /nfs/dbraw/zinc/54/68/20/555546820.db2.gz PDOGQBBEZXSPKT-HNNXBMFYSA-N 1 1 474.518 -1.014 50 0 JAAAMO COc1ccc(OC[C@H](O)Cn2c(N3CC[NH+](CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000019929678 555546829 /nfs/dbraw/zinc/54/68/29/555546829.db2.gz PDOGQBBEZXSPKT-OAHLLOKOSA-N 1 1 474.518 -1.014 50 0 JAAAMO COc1ccc(OC[C@@H](O)Cn2c3c(nc2N2CC[NH+](CCO)CC2)n(C)c(=O)n(C)c3=O)cc1 ZINC000019929689 555546960 /nfs/dbraw/zinc/54/69/60/555546960.db2.gz OBVHXKRXZOOFJY-INIZCTEOSA-N 1 1 488.545 -1.004 50 0 JAAAMO COc1ccc(OC[C@H](O)Cn2c3c(nc2N2CC[NH+](CCO)CC2)n(C)c(=O)n(C)c3=O)cc1 ZINC000019929691 555546910 /nfs/dbraw/zinc/54/69/10/555546910.db2.gz OBVHXKRXZOOFJY-MRXNPFEDSA-N 1 1 488.545 -1.004 50 0 JAAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(C[C@@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000020358406 527122084 /nfs/dbraw/zinc/12/20/84/527122084.db2.gz YKUXHUHAOIAMSL-MRXNPFEDSA-N 1 1 458.519 -1.012 50 0 JAAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(C[C@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000020358407 527121242 /nfs/dbraw/zinc/12/12/42/527121242.db2.gz YKUXHUHAOIAMSL-INIZCTEOSA-N 1 1 458.519 -1.012 50 0 JAAAMO COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000022610674 525042627 /nfs/dbraw/zinc/04/26/27/525042627.db2.gz LSSHIRLMPNNSKX-GOSISDBHSA-N 1 1 470.548 -1.003 50 0 JAAAMO COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000022610677 525043028 /nfs/dbraw/zinc/04/30/28/525043028.db2.gz LSSHIRLMPNNSKX-SFHVURJKSA-N 1 1 470.548 -1.003 50 0 JAAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000022610707 527670205 /nfs/dbraw/zinc/67/02/05/527670205.db2.gz WIJPBBJVDPOHOA-IBGZPJMESA-N 1 1 498.558 -1.241 50 0 JAAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000022610710 527669924 /nfs/dbraw/zinc/66/99/24/527669924.db2.gz WIJPBBJVDPOHOA-LJQANCHMSA-N 1 1 498.558 -1.241 50 0 JAAAMO CC1=[NH+]N(CCN2CCOCC2)c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2C1 ZINC000022892597 555964090 /nfs/dbraw/zinc/96/40/90/555964090.db2.gz DPJBNJLIKKNWBE-UHFFFAOYSA-N 1 1 460.539 -1.243 50 0 JAAAMO CC1(C)NC(=O)N(C[C@H](O)CN2CC[NH+](C[C@H](O)CN3C(=O)NC(C)(C)C3=O)CC2)C1=O ZINC000022924043 555976561 /nfs/dbraw/zinc/97/65/61/555976561.db2.gz KNVBPMIPDLGJEE-OKILXGFUSA-N 1 1 454.528 -2.013 50 0 JAAAMO CC1(C)NC(=O)N(C[C@@H](O)CN2CC[NH+](C[C@@H](O)CN3C(=O)NC(C)(C)C3=O)CC2)C1=O ZINC000022924043 555976559 /nfs/dbraw/zinc/97/65/59/555976559.db2.gz KNVBPMIPDLGJEE-OKILXGFUSA-N 1 1 454.528 -2.013 50 0 JAAAMO C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)CN)C(N)=O ZINC000035922739 569727957 /nfs/dbraw/zinc/72/79/57/569727957.db2.gz BYWJFRMLHFQWSR-AJNGGQMLSA-N 1 1 495.585 -3.335 50 0 JAAAMO CC[N@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](O)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2O ZINC000070691794 560046923 /nfs/dbraw/zinc/04/69/23/560046923.db2.gz SQMGCPHFHQGPIF-UUKFDUHUSA-N 1 1 499.601 -1.787 50 0 biogenic,in-vitro JAAAMO CC[N@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@H]1C[C@@]3(O)[C@H](O)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2O ZINC000103899095 130666819 /nfs/dbraw/zinc/66/68/19/130666819.db2.gz SQMGCPHFHQGPIF-NUWSDIPYSA-N 1 1 499.601 -1.787 50 0 JAAAMO COCCn1ncc(N2CC[C@H](C(=O)N3CCN(CC(=O)N4CC[NH+](C)CC4)CC3)C2)cc1=O ZINC000581793653 1067105729 /nfs/dbraw/zinc/10/57/29/1067105729.db2.gz NUQWJTHFHHOUMA-IBGZPJMESA-N 1 1 475.594 -1.366 50 0 JAAAMO COCCn1ncc(N2CC[C@@H](C(=O)N3CCN(CC(=O)N4CC[NH+](C)CC4)CC3)C2)cc1=O ZINC000581793654 1067105598 /nfs/dbraw/zinc/10/55/98/1067105598.db2.gz NUQWJTHFHHOUMA-LJQANCHMSA-N 1 1 475.594 -1.366 50 0 JAAAMO