smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000004556640 194392374 /nfs/dbraw/zinc/39/23/74/194392374.db2.gz SUQWGICKJIJKNO-IHRRRGAJSA-N 0 3 460.532 -2.393 40 0 JAABHN CC(C)C[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)OC(C)(C)C ZINC000008739971 554641811 /nfs/dbraw/zinc/64/18/11/554641811.db2.gz LFJOXOGCQDNJIX-BZUAXINKSA-N 0 3 495.581 -1.372 40 0 JAABHN CC(C)C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)OC(C)(C)C ZINC000008739974 554641823 /nfs/dbraw/zinc/64/18/23/554641823.db2.gz LFJOXOGCQDNJIX-OAGGEKHMSA-N 0 3 495.581 -1.372 40 0 JAABHN Cn1c2c(nc1N1CCN(CCO)CC1)n(C)c(=O)n(C[C@H](O)CN1CCN(CCO)CC1)c2=O ZINC000022594861 527092947 /nfs/dbraw/zinc/09/29/47/527092947.db2.gz VYDMHDUSDZRXAE-QGZVFWFLSA-N 0 3 494.597 -3.481 40 0 JAABHN CN1CCN(CN2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@H]3C(=O)N(CN4CCN(C)CC4)C(=O)[C@H]32)CC1 ZINC000022860472 555962533 /nfs/dbraw/zinc/96/25/33/555962533.db2.gz BWMBXSIHJMTFSB-QLQTZTHHSA-N 0 3 470.574 -1.586 40 0 JAABHN CN1CCN(CN2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@@H]3C(=O)N(CN4CCN(C)CC4)C(=O)[C@H]32)CC1 ZINC000022860475 555962417 /nfs/dbraw/zinc/96/24/17/555962417.db2.gz BWMBXSIHJMTFSB-ABPJMCOGSA-N 0 3 470.574 -1.586 40 0 JAABHN Cn1c2c(nc1N1CCN(CCO)CC1)n(C)c(=O)n(C[C@@H](O)CN1CCN(CCO)CC1)c2=O ZINC000023477256 556074650 /nfs/dbraw/zinc/07/46/50/556074650.db2.gz VYDMHDUSDZRXAE-KRWDZBQOSA-N 0 3 494.597 -3.481 40 0 JAABHN CS(=O)(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@@H]3CN[C@@H](C3)C(=O)N3CCO[C@H](C1)C3)[C@H](O)[C@@H]2O ZINC000096129473 569736247 /nfs/dbraw/zinc/73/62/47/569736247.db2.gz QNYFUNWIPMIGLT-CNHPYFFUSA-N 0 3 462.525 -3.785 40 0 JAABHN CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@@H]3CN[C@@H](C3)C(=O)N3CCO[C@H](C1)C3)[C@H](O)[C@@H]2O ZINC000096129475 569736274 /nfs/dbraw/zinc/73/62/74/569736274.db2.gz DEIKDJZQXKQFDC-ZWRLCHQNSA-N 0 3 469.539 -2.627 40 0 JAABHN CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@@H]3CN[C@@H](C3)C2=O)[C@H](O)[C@@H]1O ZINC000097976379 569748368 /nfs/dbraw/zinc/74/83/68/569748368.db2.gz QKTCSKNOLJPMQY-GLWSAMGRSA-N 0 3 495.577 -2.682 40 0 JAABHN CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C1CCC1)C3)[C@H](O)[C@@H]2O ZINC000097976473 569748329 /nfs/dbraw/zinc/74/83/29/569748329.db2.gz RYUUIQCRUYIPST-YTXRLFPLSA-N 0 3 480.562 -1.933 40 0 JAABHN CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@@H]3CN[C@@H](C3)C(=O)N3CCO[C@H](C1)C3)[C@H](O)[C@@H]2O ZINC000097976496 569748306 /nfs/dbraw/zinc/74/83/06/569748306.db2.gz CJGNIVLGGIZSBT-OCWMMRLVSA-N 0 3 482.578 -1.782 40 0 JAABHN O=C1C[C@@H]2O[C@H](CN(C(=O)C3CC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3)N1)[C@@H](O)[C@H]2O ZINC000225439283 569996917 /nfs/dbraw/zinc/99/69/17/569996917.db2.gz XGGQDZFAEGGQOO-ZWRLCHQNSA-N 0 3 452.508 -2.808 40 0 JAABHN 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CC(=O)NCCCC[C@H](N)C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2nc(N)nc3N)C1 ZINC000257222848 570114806 /nfs/dbraw/zinc/11/48/06/570114806.db2.gz DUWYZNNBPUOQLO-HFUQMLBGSA-N 0 3 463.543 -1.490 40 0 JAABHN CC(=O)NCCCC[C@H](N)C(=O)N1C[C@@H](n2cnc3c2nc(N)nc3N)[C@](C)(O)C[C@H](O)C1 ZINC000257222849 570114800 /nfs/dbraw/zinc/11/48/00/570114800.db2.gz DUWYZNNBPUOQLO-LKWXMQFFSA-N 0 3 463.543 -1.490 40 0 JAABHN C[C@]1(O)CC2(CCN(C(=O)CC[C@H](N)C(N)=O)CC2)OC[C@@H]1n1cnc2c1nc(N)nc2N ZINC000257286766 570134562 /nfs/dbraw/zinc/13/45/62/570134562.db2.gz PMYRTJFVYQJEIX-ZKTNFTSUSA-N 0 3 461.527 -1.343 40 0 JAABHN CN(C)CCN1CCN(C(=O)c2cn3c(nc2=O)[C@@]2(CC3)CCN(S(C)(=O)=O)C2)CC1 ZINC000306124035 570178108 /nfs/dbraw/zinc/17/81/08/570178108.db2.gz BDTQNBTWOBJALQ-FQEVSTJZSA-N 0 3 452.581 -1.131 40 0 JAABHN CN(C)CCN1CCN(C(=O)c2cn3c(nc2=O)[C@]2(CC3)CCN(S(C)(=O)=O)C2)CC1 ZINC000306124036 570178112 /nfs/dbraw/zinc/17/81/12/570178112.db2.gz BDTQNBTWOBJALQ-HXUWFJFHSA-N 0 3 452.581 -1.131 40 0 JAABHN 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