smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)NC(=O)c1cn(CC[NH+]2CCN(c3ncnc4nc[nH]c43)CC2)c(=O)[nH]c1=O ZINC000008652865 520972542 /nfs/dbraw/zinc/97/25/42/520972542.db2.gz UVORGMAGKSQHDP-UHFFFAOYSA-N 1 1 457.451 -1.089 40 0 JAABMO 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 ZINC000008739971 554641804 /nfs/dbraw/zinc/64/18/04/554641804.db2.gz LFJOXOGCQDNJIX-BZUAXINKSA-N 1 1 495.581 -1.372 40 0 JAABMO 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 ZINC000008739974 554641819 /nfs/dbraw/zinc/64/18/19/554641819.db2.gz LFJOXOGCQDNJIX-OAGGEKHMSA-N 1 1 495.581 -1.372 40 0 JAABMO NC(=[NH2+])NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000013541043 555489254 /nfs/dbraw/zinc/48/92/54/555489254.db2.gz VTGZBKFUTINRBR-QAETUUGQSA-N 1 1 496.613 -1.743 40 0 JAABMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)C[N@H+]21)N1CCOCC1 ZINC000015708269 555953676 /nfs/dbraw/zinc/95/36/76/555953676.db2.gz XHFMUPRNJCXSKG-KSZLIROESA-N 1 1 468.624 -1.637 40 0 biogenic,in-vitro JAABMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)C[N@@H+]21)N1CCOCC1 ZINC000015708269 555953674 /nfs/dbraw/zinc/95/36/74/555953674.db2.gz XHFMUPRNJCXSKG-KSZLIROESA-N 1 1 468.624 -1.637 40 0 biogenic,in-vitro JAABMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000015721952 555956306 /nfs/dbraw/zinc/95/63/06/555956306.db2.gz LZDIENNKWVXJMX-JYJNAYRXSA-N 1 1 477.570 -1.863 40 0 JAABMO CN1CCN(CN2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@H]3C(=O)N(CN4CC[NH+](C)CC4)C(=O)[C@@H]32)CC1 ZINC000022860477 555962455 /nfs/dbraw/zinc/96/24/55/555962455.db2.gz BWMBXSIHJMTFSB-CVUDOADXSA-N 1 1 470.574 -1.586 40 0 JAABMO COCC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@@H+](C)C3)[C@H](O)[C@@H]2O ZINC000096129477 569736233 /nfs/dbraw/zinc/73/62/33/569736233.db2.gz PJBOAMZCTQQXCB-GLWSAMGRSA-N 1 1 470.523 -3.229 40 0 JAABMO COCC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](C)C3)[C@H](O)[C@@H]2O ZINC000096129477 569736232 /nfs/dbraw/zinc/73/62/32/569736232.db2.gz PJBOAMZCTQQXCB-GLWSAMGRSA-N 1 1 470.523 -3.229 40 0 JAABMO CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@@H+](C)C3)[C@H](O)[C@@H]2O ZINC000097976586 569748347 /nfs/dbraw/zinc/74/83/47/569748347.db2.gz CAXVZDJHVVRPQC-SHUFMVBLSA-N 1 1 483.566 -2.284 40 0 JAABMO CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](C)C3)[C@H](O)[C@@H]2O ZINC000097976586 569748346 /nfs/dbraw/zinc/74/83/46/569748346.db2.gz CAXVZDJHVVRPQC-SHUFMVBLSA-N 1 1 483.566 -2.284 40 0 JAABMO COCC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](C(C)C)C3)[C@H](O)[C@@H]2O ZINC000097976618 569748323 /nfs/dbraw/zinc/74/83/23/569748323.db2.gz AXJOZPXLVDGNHZ-QHPZLZSXSA-N 1 1 498.577 -2.451 40 0 JAABMO COCC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@@H+](C(C)C)C3)[C@H](O)[C@@H]2O ZINC000097976618 569748322 /nfs/dbraw/zinc/74/83/22/569748322.db2.gz AXJOZPXLVDGNHZ-QHPZLZSXSA-N 1 1 498.577 -2.451 40 0 JAABMO COCC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@@H+](C)C3)[C@H](O)[C@@H]1O ZINC000108317232 569859473 /nfs/dbraw/zinc/85/94/73/569859473.db2.gz REYWXVXJFXTROG-QPSDCTRZSA-N 1 1 483.522 -4.130 40 0 JAABMO COCC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@H+](C)C3)[C@H](O)[C@@H]1O ZINC000108317232 569859472 /nfs/dbraw/zinc/85/94/72/569859472.db2.gz REYWXVXJFXTROG-QPSDCTRZSA-N 1 1 483.522 -4.130 40 0 JAABMO CC(=O)N1CCC([NH+]2CC3(C2)C(=O)N(CCCN2CCCC2=O)C(=O)[C@@H]2C[C@@H](O)CN23)CC1 ZINC000225392996 560043768 /nfs/dbraw/zinc/04/37/68/560043768.db2.gz GGBWHPSNNBYYMQ-MOPGFXCFSA-N 1 1 461.563 -1.132 40 0 biogenic,in-vitro JAABMO CS(=O)(=O)NC[C@]1(O)CC[N@@H+](Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O ZINC000585269886 1067019230 /nfs/dbraw/zinc/01/92/30/1067019230.db2.gz OWDSBYWIILMBNA-UYAOXDASSA-N 1 1 457.549 -1.229 40 0 JAABMO CS(=O)(=O)NC[C@]1(O)CC[N@H+](Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O ZINC000585269886 1067019215 /nfs/dbraw/zinc/01/92/15/1067019215.db2.gz OWDSBYWIILMBNA-UYAOXDASSA-N 1 1 457.549 -1.229 40 0 JAABMO Cn1c2ncn([C@H]3CC4(CCN(C(=O)[C@H]([NH3+])CC(N)=O)CC4)OC[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585291134 1067027755 /nfs/dbraw/zinc/02/77/55/1067027755.db2.gz KKKSBXYOBNSTMK-UVARLRKDSA-N 1 1 477.522 -2.290 40 0 JAABMO C[C@H](O)[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N1CC=C[C@@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000644163832 1067261257 /nfs/dbraw/zinc/26/12/57/1067261257.db2.gz OHGJMPDANPWMKQ-GCSSGZNBSA-N 1 1 498.585 -3.092 40 0 JAABMO C[C@H](O)[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N1CC=C[C@@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000644163833 1067261458 /nfs/dbraw/zinc/26/14/58/1067261458.db2.gz OHGJMPDANPWMKQ-NPJQDHAYSA-N 1 1 498.585 -3.092 40 0 JAABMO C[C@H](O)[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N1CC=C[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000644163834 1067261434 /nfs/dbraw/zinc/26/14/34/1067261434.db2.gz OHGJMPDANPWMKQ-OTJKEOIZSA-N 1 1 498.585 -3.092 40 0 JAABMO C[C@H](O)[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000644163835 1067261283 /nfs/dbraw/zinc/26/12/83/1067261283.db2.gz OHGJMPDANPWMKQ-QRJUGERDSA-N 1 1 498.585 -3.092 40 0 JAABMO