smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S1(=O)CCN(Cc2ccc(OCCC[NH+]3CCOCC3)cc2)CC1 ZINC000217482200 527307151 /nfs/dbraw/zinc/30/71/51/527307151.db2.gz UBGJHPAJTATZCD-UHFFFAOYSA-N 1 1 368.499 1.018 50 70 FDIAMO Cc1c2ccccc2oc1CNC(=O)CC[N@@H+](C)[C@H]1CCS(=O)(=O)C1 ZINC000218686559 206372932 /nfs/dbraw/zinc/37/29/32/206372932.db2.gz UZIVILPHTWZPNC-AWEZNQCLSA-N 1 1 364.467 1.866 50 70 FDIAMO Cc1c2ccccc2oc1CNC(=O)CC[N@H+](C)[C@H]1CCS(=O)(=O)C1 ZINC000218686559 206372937 /nfs/dbraw/zinc/37/29/37/206372937.db2.gz UZIVILPHTWZPNC-AWEZNQCLSA-N 1 1 364.467 1.866 50 70 FDIAMO O=C(Cn1ccc(=O)cc1)N1CCC([N@H+]2CCc3ccccc3C2)CC1 ZINC000218704527 206373917 /nfs/dbraw/zinc/37/39/17/206373917.db2.gz QZHYOIDFRCAFGJ-UHFFFAOYSA-N 1 1 351.450 1.898 50 70 FDIAMO COCC[N@H+]1CC[C@H](CN(C)C(=O)c2cc(C(C)(C)C)nc(=O)[nH]2)C1 ZINC000217174772 206361938 /nfs/dbraw/zinc/36/19/38/206361938.db2.gz ZSGRTPZZRJSEML-CYBMUJFWSA-N 1 1 350.463 1.108 50 70 FDIAMO CC(=O)Nc1cccc2c1ccn2CC(=O)NCCC[NH+]1CCOCC1 ZINC000218241395 519750033 /nfs/dbraw/zinc/75/00/33/519750033.db2.gz HHOHDOJUZBOIKA-UHFFFAOYSA-N 1 1 358.442 1.438 50 70 FDIAMO C[N@@H+]1CCN(C(=O)COc2ccc3nncn3n2)C[C@@H]1c1ccccc1 ZINC000217359960 523873654 /nfs/dbraw/zinc/87/36/54/523873654.db2.gz ILBBLPWMKYEKFY-OAHLLOKOSA-N 1 1 352.398 1.018 50 70 FDIAMO C[N@H+]1CCN(C(=O)COc2ccc3nncn3n2)C[C@@H]1c1ccccc1 ZINC000217359960 523873657 /nfs/dbraw/zinc/87/36/57/523873657.db2.gz ILBBLPWMKYEKFY-OAHLLOKOSA-N 1 1 352.398 1.018 50 70 FDIAMO COc1ccc(OC)c(CC(=O)N2CC[N@@H+](CC(C)C)[C@@H](CCO)C2)c1 ZINC000218564125 524811232 /nfs/dbraw/zinc/81/12/32/524811232.db2.gz DPCHXBBZYXUBMM-KRWDZBQOSA-N 1 1 364.486 1.798 50 70 FDIAMO OC[C@H](O)c1cc2n(n1)CCC[N@H+](Cc1c[nH]nc1-c1ccc(F)cc1)C2 ZINC000218061272 527612752 /nfs/dbraw/zinc/61/27/52/527612752.db2.gz YTHHOQVEDKWFGC-SFHVURJKSA-N 1 1 371.416 1.844 50 70 FDIAMO OC[C@H](O)c1cc2n(n1)CCC[N@@H+](Cc1c[nH]nc1-c1ccc(F)cc1)C2 ZINC000218061272 527612756 /nfs/dbraw/zinc/61/27/56/527612756.db2.gz YTHHOQVEDKWFGC-SFHVURJKSA-N 1 1 371.416 1.844 50 70 FDIAMO Nc1nccc(C2CCN(C(=O)C3([NH+]4CCOCC4)CCCCC3)CC2)n1 ZINC000217190095 206362596 /nfs/dbraw/zinc/36/25/96/206362596.db2.gz LDYWIQIPSCXDLV-UHFFFAOYSA-N 1 1 373.501 1.800 50 70 FDIAMO O=C(COc1ccccc1)NC1CC[NH+](C2CCS(=O)(=O)CC2)CC1 ZINC000218779099 206374625 /nfs/dbraw/zinc/37/46/25/206374625.db2.gz MYBAWZQXBOIWSB-UHFFFAOYSA-N 1 1 366.483 1.223 50 70 FDIAMO COc1cc(OC)c(C[N@@H+]2CCN3CCN(C)C(=O)[C@@H]3C2)cc1Cl ZINC000217356132 206362150 /nfs/dbraw/zinc/36/21/50/206362150.db2.gz NVMSUSYUZITPQS-AWEZNQCLSA-N 1 1 353.850 1.315 50 70 FDIAMO COc1cc(OC)c(C[N@H+]2CCN3CCN(C)C(=O)[C@@H]3C2)cc1Cl ZINC000217356132 206362156 /nfs/dbraw/zinc/36/21/56/206362156.db2.gz NVMSUSYUZITPQS-AWEZNQCLSA-N 1 1 353.850 1.315 50 70 FDIAMO Cc1ccccc1OC[C@@H](O)C(=O)N1CCC[N@H+](Cc2cccnc2)CC1 ZINC000217080727 537451580 /nfs/dbraw/zinc/45/15/80/537451580.db2.gz POFZPDGKNSMIDI-LJQANCHMSA-N 1 1 369.465 1.864 50 70 FDIAMO Cc1ccccc1OC[C@@H](O)C(=O)N1CCC[N@@H+](Cc2cccnc2)CC1 ZINC000217080727 537451585 /nfs/dbraw/zinc/45/15/85/537451585.db2.gz POFZPDGKNSMIDI-LJQANCHMSA-N 1 1 369.465 1.864 50 70 FDIAMO COCC[N@H+]1CC[C@H](CN(C)C(=O)c2cc(=O)[nH]c3ccc(F)cc32)C1 ZINC000217554304 523867980 /nfs/dbraw/zinc/86/79/80/523867980.db2.gz GTQQICAXYQRXGP-CYBMUJFWSA-N 1 1 361.417 1.708 50 70 FDIAMO Cc1cc(NC(=O)C2CC[NH+](CCCS(=O)(=O)C(C)C)CC2)no1 ZINC000160621463 524931164 /nfs/dbraw/zinc/93/11/64/524931164.db2.gz WXCLQQNBIAMXJR-UHFFFAOYSA-N 1 1 357.476 1.847 50 70 FDIAMO O=C(COc1cccc(C(=O)N2CC[N@H+]3CCC[C@H]3C2)c1)N1CCCCC1 ZINC000217026086 526974629 /nfs/dbraw/zinc/97/46/29/526974629.db2.gz VYOPEWBLMUVZLL-SFHVURJKSA-N 1 1 371.481 1.998 50 70 FDIAMO Cc1ccccc1OC[C@H](O)C(=O)N1CCC[N@H+](Cc2cccnc2)CC1 ZINC000217080759 537452601 /nfs/dbraw/zinc/45/26/01/537452601.db2.gz POFZPDGKNSMIDI-IBGZPJMESA-N 1 1 369.465 1.864 50 70 FDIAMO Cc1ccccc1OC[C@H](O)C(=O)N1CCC[N@@H+](Cc2cccnc2)CC1 ZINC000217080759 537452609 /nfs/dbraw/zinc/45/26/09/537452609.db2.gz POFZPDGKNSMIDI-IBGZPJMESA-N 1 1 369.465 1.864 50 70 FDIAMO CCc1nn(C)c(Cl)c1C[N@@H+]1CCCn2nc([C@@H](O)CO)cc2C1 ZINC000217169872 537453789 /nfs/dbraw/zinc/45/37/89/537453789.db2.gz DFKUHDWRMPOHAY-HNNXBMFYSA-N 1 1 353.854 1.264 50 70 FDIAMO CCc1nn(C)c(Cl)c1C[N@H+]1CCCn2nc([C@@H](O)CO)cc2C1 ZINC000217169872 537453797 /nfs/dbraw/zinc/45/37/97/537453797.db2.gz DFKUHDWRMPOHAY-HNNXBMFYSA-N 1 1 353.854 1.264 50 70 FDIAMO C[C@H](O)c1cc2n(n1)CC[N@H+](CCC(=O)Nc1nnc(C3CC3)s1)C2 ZINC000217915584 525852757 /nfs/dbraw/zinc/85/27/57/525852757.db2.gz JEXRURSFMXWZQB-JTQLQIEISA-N 1 1 362.459 1.510 50 70 FDIAMO C[C@H](O)c1cc2n(n1)CC[N@@H+](CCC(=O)Nc1nnc(C3CC3)s1)C2 ZINC000217915584 525852769 /nfs/dbraw/zinc/85/27/69/525852769.db2.gz JEXRURSFMXWZQB-JTQLQIEISA-N 1 1 362.459 1.510 50 70 FDIAMO Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCC[N@H+](Cc2cccnc2)CC1 ZINC000217515471 527007926 /nfs/dbraw/zinc/00/79/26/527007926.db2.gz PTFNPHXGXLBZCG-UHFFFAOYSA-N 1 1 369.469 1.861 50 70 FDIAMO Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCC[N@@H+](Cc2cccnc2)CC1 ZINC000217515471 527007929 /nfs/dbraw/zinc/00/79/29/527007929.db2.gz PTFNPHXGXLBZCG-UHFFFAOYSA-N 1 1 369.469 1.861 50 70 FDIAMO Cc1[nH+]ccn1CCNC(=O)c1c(C)cc(C)n(C[C@H]2CCCO2)c1=O ZINC000218477529 527430541 /nfs/dbraw/zinc/43/05/41/527430541.db2.gz MDNRGFWNQOYYAR-MRXNPFEDSA-N 1 1 358.442 1.579 50 70 FDIAMO Cc1[nH+]ccn1CCNC(=O)c1c(C)cc(C)n(C[C@@H]2CCCO2)c1=O ZINC000218477439 527431921 /nfs/dbraw/zinc/43/19/21/527431921.db2.gz MDNRGFWNQOYYAR-INIZCTEOSA-N 1 1 358.442 1.579 50 70 FDIAMO COc1cc2c(cc1C[N@@H+]1CCCn3nc(CO)cc3C1)OCCCO2 ZINC000217029867 537453211 /nfs/dbraw/zinc/45/32/11/537453211.db2.gz ZDLFMRDLPJYDSB-UHFFFAOYSA-N 1 1 359.426 1.951 50 70 FDIAMO COc1cc2c(cc1C[N@H+]1CCCn3nc(CO)cc3C1)OCCCO2 ZINC000217029867 537453219 /nfs/dbraw/zinc/45/32/19/537453219.db2.gz ZDLFMRDLPJYDSB-UHFFFAOYSA-N 1 1 359.426 1.951 50 70 FDIAMO C[NH+]1CCC(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)(c2ccccc2)CC1 ZINC000217168746 537453874 /nfs/dbraw/zinc/45/38/74/537453874.db2.gz UYXUAMKGHZZHHZ-KRWDZBQOSA-N 1 1 350.484 1.343 50 70 FDIAMO Cc1[nH+]cn(CCNC(=O)C[C@@H]2CN(Cc3ccccc3)CCO2)c1C ZINC000218049523 527462139 /nfs/dbraw/zinc/46/21/39/527462139.db2.gz XXCMJZGARBVEFS-LJQANCHMSA-N 1 1 356.470 1.907 50 70 FDIAMO CN1CCN(Cc2ccc(C(=O)N3C[C@H]4CC[C@@H](C3)[C@H]4[NH+](C)C)cc2)CC1 ZINC000218705641 537464884 /nfs/dbraw/zinc/46/48/84/537464884.db2.gz HXRJFWNPNKGEIJ-AERCQKQUSA-N 1 1 370.541 1.846 50 70 FDIAMO CCc1[nH+]ccn1CCCNC(=O)C1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000218440342 522584901 /nfs/dbraw/zinc/58/49/01/522584901.db2.gz IXNTXRYONPDBPB-INIZCTEOSA-N 1 1 362.474 1.369 50 70 FDIAMO Cc1cccc(CC[N@H+]2CCn3nc([C@H](O)c4nccn4C)cc3C2)n1 ZINC000218454461 524353738 /nfs/dbraw/zinc/35/37/38/524353738.db2.gz WHQVLKUUUGHEON-SFHVURJKSA-N 1 1 352.442 1.460 50 70 FDIAMO Cc1cccc(CC[N@@H+]2CCn3nc([C@H](O)c4nccn4C)cc3C2)n1 ZINC000218454461 524353749 /nfs/dbraw/zinc/35/37/49/524353749.db2.gz WHQVLKUUUGHEON-SFHVURJKSA-N 1 1 352.442 1.460 50 70 FDIAMO CC(C)(C)c1cc(C(=O)N2CCC[N@H+](Cc3cccnc3)CC2)[nH]c(=O)n1 ZINC000217002237 518993036 /nfs/dbraw/zinc/99/30/36/518993036.db2.gz UPIBKBWWQSCOLX-UHFFFAOYSA-N 1 1 369.469 1.811 50 70 FDIAMO CC(C)(C)c1cc(C(=O)N2CCC[N@@H+](Cc3cccnc3)CC2)[nH]c(=O)n1 ZINC000217002237 518993042 /nfs/dbraw/zinc/99/30/42/518993042.db2.gz UPIBKBWWQSCOLX-UHFFFAOYSA-N 1 1 369.469 1.811 50 70 FDIAMO CC[N@H+]1CCC[C@@H]1CNC(=O)CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O ZINC000218312763 521634870 /nfs/dbraw/zinc/63/48/70/521634870.db2.gz BHPMEZSMWXXVLT-SJORKVTESA-N 1 1 372.469 1.488 50 70 FDIAMO CC(C)C[N@H+]1CCCN(C(=O)[C@H]2Cc3ccccc3S(=O)(=O)N2)CC1 ZINC000218075842 537458761 /nfs/dbraw/zinc/45/87/61/537458761.db2.gz PQFOZHJYGNTOER-MRXNPFEDSA-N 1 1 365.499 1.080 50 70 FDIAMO CC(C)c1ccc(N2C(=O)N[C@@H](CC(=O)N3CC[NH+](C)CC3)C2=O)cc1 ZINC000218456397 519836827 /nfs/dbraw/zinc/83/68/27/519836827.db2.gz YMONKWZLNNRELG-INIZCTEOSA-N 1 1 358.442 1.399 50 70 FDIAMO Cc1cc(C)n2c(nnc2C(=O)N2CCC[N@H+](Cc3cccnc3)CC2)n1 ZINC000217648744 537454840 /nfs/dbraw/zinc/45/48/40/537454840.db2.gz NORYPYQUKIBASY-UHFFFAOYSA-N 1 1 365.441 1.484 50 70 FDIAMO Cc1cc(C)n2c(nnc2C(=O)N2CCC[N@@H+](Cc3cccnc3)CC2)n1 ZINC000217648744 537454846 /nfs/dbraw/zinc/45/48/46/537454846.db2.gz NORYPYQUKIBASY-UHFFFAOYSA-N 1 1 365.441 1.484 50 70 FDIAMO Cc1n[nH]c(C)c1[C@H]([NH3+])C(=O)NCc1nncn1CCc1ccccc1 ZINC000218555549 526521514 /nfs/dbraw/zinc/52/15/14/526521514.db2.gz FHSQYJZZBYMQHG-KRWDZBQOSA-N 1 1 353.430 1.177 50 70 FDIAMO CC[N@H+]1CCC[C@H]1CNC(=O)c1c(C)cc(C)n(C[C@@H]2CCCO2)c1=O ZINC000218490609 521656004 /nfs/dbraw/zinc/65/60/04/521656004.db2.gz YQJIVXPONLYOSF-IRXDYDNUSA-N 1 1 361.486 1.858 50 70 FDIAMO CN1CCC([N@H+]2CCC[C@H]2C(=O)N2CCC(Cn3ccnc3)CC2)CC1 ZINC000218217829 523769365 /nfs/dbraw/zinc/76/93/65/523769365.db2.gz HRMDKIAKVLDZKT-IBGZPJMESA-N 1 1 359.518 1.680 50 70 FDIAMO C[NH+]1CCC(N2CCC[C@H]2C(=O)N2CCC(Cn3ccnc3)CC2)CC1 ZINC000218217829 523769367 /nfs/dbraw/zinc/76/93/67/523769367.db2.gz HRMDKIAKVLDZKT-IBGZPJMESA-N 1 1 359.518 1.680 50 70 FDIAMO OC1CCN(c2cc[nH+]c(N[C@@H](c3ccccn3)[C@H]3C[C@H](O)C3)n2)CC1 ZINC000218046723 527515597 /nfs/dbraw/zinc/51/55/97/527515597.db2.gz JQOSBLDEFITSAB-QIIPPGSGSA-N 1 1 355.442 1.757 50 70 FDIAMO CN1C[C@@]2(CCCN(C(=O)C[N@@H+]3CCc4ccccc4C3)CC2)OC1=O ZINC000217944511 537456532 /nfs/dbraw/zinc/45/65/32/537456532.db2.gz JEOUHODVMORVFX-FQEVSTJZSA-N 1 1 357.454 1.878 50 70 FDIAMO CN1C[C@@]2(CCCN(C(=O)C[N@H+]3CCc4ccccc4C3)CC2)OC1=O ZINC000217944511 537456541 /nfs/dbraw/zinc/45/65/41/537456541.db2.gz JEOUHODVMORVFX-FQEVSTJZSA-N 1 1 357.454 1.878 50 70 FDIAMO O=C(c1nc2ccccc2[nH]c1=O)N1CCC[N@H+](Cc2ccncc2)CC1 ZINC000217740675 537456961 /nfs/dbraw/zinc/45/69/61/537456961.db2.gz YFOKVRUFNMYMBU-UHFFFAOYSA-N 1 1 363.421 1.666 50 70 FDIAMO O=C(c1nc2ccccc2[nH]c1=O)N1CCC[N@@H+](Cc2ccncc2)CC1 ZINC000217740675 537456968 /nfs/dbraw/zinc/45/69/68/537456968.db2.gz YFOKVRUFNMYMBU-UHFFFAOYSA-N 1 1 363.421 1.666 50 70 FDIAMO O=C(C[N@H+]1CCC[C@H](O)C1)NCCCc1nc2cc(Cl)ccc2[nH]1 ZINC000218699734 537465262 /nfs/dbraw/zinc/46/52/62/537465262.db2.gz NWWVUFREQUZZQV-ZDUSSCGKSA-N 1 1 350.850 1.722 50 70 FDIAMO O=C(C[N@@H+]1CCC[C@H](O)C1)NCCCc1nc2cc(Cl)ccc2[nH]1 ZINC000218699734 537465271 /nfs/dbraw/zinc/46/52/71/537465271.db2.gz NWWVUFREQUZZQV-ZDUSSCGKSA-N 1 1 350.850 1.722 50 70 FDIAMO Cc1nc([C@H]2C[C@@H](NC(=O)C[N@@H+]3CCc4ccccc4C3)C2)cc(=O)[nH]1 ZINC000218120421 527086869 /nfs/dbraw/zinc/08/68/69/527086869.db2.gz KSHSBFPVUVUSKP-QAQDUYKDSA-N 1 1 352.438 1.499 50 70 FDIAMO Cc1nc([C@H]2C[C@@H](NC(=O)C[N@H+]3CCc4ccccc4C3)C2)cc(=O)[nH]1 ZINC000218120421 527086881 /nfs/dbraw/zinc/08/68/81/527086881.db2.gz KSHSBFPVUVUSKP-QAQDUYKDSA-N 1 1 352.438 1.499 50 70 FDIAMO CC[N@H+]1CCC[C@@H]1CNC(=O)C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O ZINC000218305170 521636529 /nfs/dbraw/zinc/63/65/29/521636529.db2.gz WOGNCANLXZISHA-SJORKVTESA-N 1 1 372.469 1.140 50 70 FDIAMO CN(C)c1nc(NCc2n[nH]c(-c3ccncc3)n2)cc(C2CC([NH3+])C2)n1 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