smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cccc(C[NH+]2CCC3(CC[C@H](CNC(=O)c4cc(C)nn4C)O3)CC2)c1[O-] ZINC000012005088 556386272 /nfs/dbraw/zinc/38/62/72/556386272.db2.gz HCHSWAXEIZPHLX-LJQANCHMSA-N 0 3 442.560 2.776 50 10 IFCAHN CN1CCc2cc([C@@H](CNC(=O)CN3C(=O)c4ccccc4C3=O)N3CCCCC3)ccc21 ZINC000013007848 569306431 /nfs/dbraw/zinc/30/64/31/569306431.db2.gz AHJNZCIRNRPAJO-HSZRJFAPSA-N 0 3 446.551 2.618 50 10 IFCAHN CN1CCc2cc([C@H](CNC(=O)CN3C(=O)c4ccccc4C3=O)N3CCCCC3)ccc21 ZINC000013007850 569306480 /nfs/dbraw/zinc/30/64/80/569306480.db2.gz AHJNZCIRNRPAJO-QHCPKHFHSA-N 0 3 446.551 2.618 50 10 IFCAHN O=S(=O)(c1ccc(CNCc2ccc(N3CCCCC3)cc2)cc1)N1CCOCC1 ZINC000008395463 569463256 /nfs/dbraw/zinc/46/32/56/569463256.db2.gz BLRUYXBEKYVPGG-UHFFFAOYSA-N 0 3 429.586 2.988 50 10 IFCAHN COC(=O)CC[C@H]1C[N@H+](Cc2c([O-])ccc3ccccc32)CC[C@H]1N1CCN(C)CC1 ZINC000299774049 556695253 /nfs/dbraw/zinc/69/52/53/556695253.db2.gz FJGHNXNPGAUDPE-NZQKXSOJSA-N 0 3 425.573 2.937 50 10 IFCAHN COC(=O)CC[C@H]1C[N@@H+](Cc2c([O-])ccc3ccccc32)CC[C@H]1N1CCN(C)CC1 ZINC000299774049 556695258 /nfs/dbraw/zinc/69/52/58/556695258.db2.gz FJGHNXNPGAUDPE-NZQKXSOJSA-N 0 3 425.573 2.937 50 10 IFCAHN COc1ccc(C[N@H+]2CCc3nnc(CCNC(=O)c4ccc(C)cc4C)n3CC2)c([O-])c1 ZINC000014878596 556452216 /nfs/dbraw/zinc/45/22/16/556452216.db2.gz UGTPBBYRFSPTCR-UHFFFAOYSA-N 0 3 449.555 2.640 50 10 IFCAHN COc1ccc(C[N@@H+]2CCc3nnc(CCNC(=O)c4ccc(C)cc4C)n3CC2)c([O-])c1 ZINC000014878596 556452220 /nfs/dbraw/zinc/45/22/20/556452220.db2.gz UGTPBBYRFSPTCR-UHFFFAOYSA-N 0 3 449.555 2.640 50 10 IFCAHN COc1ccc(N2CCN(CCCN[C@H](C)CS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000097033754 556979537 /nfs/dbraw/zinc/97/95/37/556979537.db2.gz JUGVMLWPMMVLQJ-HXUWFJFHSA-N 0 3 431.602 2.659 50 10 IFCAHN CN(C)CCOC(=O)CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000001237736 568774351 /nfs/dbraw/zinc/77/43/51/568774351.db2.gz DHMFYJBTGQPFJI-LCYFTJDESA-N 0 3 429.361 2.755 50 10 IFCAHN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)OCCN(C)C)C2=O)cc1OC ZINC000008819515 556219301 /nfs/dbraw/zinc/21/93/01/556219301.db2.gz VCERVBMBTHUPBU-LGMDPLHJSA-N 0 3 438.571 2.790 50 10 IFCAHN CN1C(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C(=O)N(c2ccccc2)C1=S ZINC000020023748 556966036 /nfs/dbraw/zinc/96/60/36/556966036.db2.gz BEBXMIKVQASASY-LTGZKZEYSA-N 0 3 434.565 2.915 50 10 IFCAHN Cc1cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)c2ccccc2n1 ZINC000013008699 132342083 /nfs/dbraw/zinc/34/20/83/132342083.db2.gz RSUDSOLCLVRZFA-XMMPIXPASA-N 0 3 445.567 2.705 50 10 IFCAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4ccccc4OCCO)C3)CC2)cc1 ZINC000022851168 524431627 /nfs/dbraw/zinc/43/16/27/524431627.db2.gz BRJYXYHOMWOSGY-HSZRJFAPSA-N 0 3 425.573 2.853 50 10 IFCAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4ccccc4OCCO)C3)CC2)cc1 ZINC000022851170 524433877 /nfs/dbraw/zinc/43/38/77/524433877.db2.gz BRJYXYHOMWOSGY-QHCPKHFHSA-N 0 3 425.573 2.853 50 10 IFCAHN CN(C)CCOC(=O)CN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000002350375 569282697 /nfs/dbraw/zinc/28/26/97/569282697.db2.gz ARHXAIYKTYMGOT-LCYFTJDESA-N 0 3 429.361 2.755 50 10 IFCAHN COC(=O)c1cc2ccccc2c(C[NH+]2CCN(Cc3nnc4n3CCCCC4)CC2)c1[O-] ZINC000022807578 521920541 /nfs/dbraw/zinc/92/05/41/521920541.db2.gz JFVLMNVZBLROSF-UHFFFAOYSA-N 0 3 449.555 2.968 50 10 IFCAHN COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963992 569491183 /nfs/dbraw/zinc/49/11/83/569491183.db2.gz RJZPQOGNSOCCQE-IBGZPJMESA-N 0 3 430.936 2.699 50 10 IFCAHN COc1cccc(CN2CCc3nnc([C@@H](C)NC(=O)c4ccccc4C)n3CC2)c1O ZINC000011788336 556354593 /nfs/dbraw/zinc/35/45/93/556354593.db2.gz ADTSMZIKICHRCS-QGZVFWFLSA-N 0 3 435.528 2.850 50 10 IFCAHN N=c1c2c(=O)c3ccccc3c(=O)c=2cc/c1=N/c1cccc2c1C(=O)c1ccccc1C2=O ZINC000048523801 556700233 /nfs/dbraw/zinc/70/02/33/556700233.db2.gz UZTZPDFMXHGRKU-LWJIOWBGSA-N 0 3 442.430 2.648 50 10 IFCAHN COCCNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1O ZINC000012158898 523914601 /nfs/dbraw/zinc/91/46/01/523914601.db2.gz OLKUXYKSXKSESJ-APWZRJJASA-N 0 3 426.542 2.766 50 10 IFCAHN CCCC(=O)N(CCN(C)C)Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC ZINC000034921499 555931842 /nfs/dbraw/zinc/93/18/42/555931842.db2.gz YIZAOPPXWRJEHJ-UHFFFAOYSA-N 0 3 427.611 2.952 50 10 IFCAHN O=C(C1CC[NH+](Cc2ccccc2[O-])CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000013894844 556328650 /nfs/dbraw/zinc/32/86/50/556328650.db2.gz GIXDESOSSQSRAJ-UHFFFAOYSA-N 0 3 437.540 2.677 50 10 IFCAHN CCOc1cccc(C[NH+]2CCC3(CC[C@@H](CNC(=O)c4cc(C)nn4C)O3)CC2)c1[O-] ZINC000012005084 556386334 /nfs/dbraw/zinc/38/63/34/556386334.db2.gz HCHSWAXEIZPHLX-IBGZPJMESA-N 0 3 442.560 2.776 50 10 IFCAHN Cc1ccc(CN2CCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C[C@@H]2CCO)o1 ZINC000023372948 568613335 /nfs/dbraw/zinc/61/33/35/568613335.db2.gz HLLNPMTZGNNLHR-NRFANRHFSA-N 0 3 427.545 2.854 50 10 IFCAHN Cc1ccc(CN2CCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C[C@H]2CCO)o1 ZINC000104643615 568837142 /nfs/dbraw/zinc/83/71/42/568837142.db2.gz HLLNPMTZGNNLHR-OAQYLSRUSA-N 0 3 427.545 2.854 50 10 IFCAHN CN(C)[C@H](CNC(=O)C(=O)NCc1ccccc1Cl)c1ccc2c(c1)CCCN2C ZINC000009135436 132227358 /nfs/dbraw/zinc/22/73/58/132227358.db2.gz LNUMSJJPTOBQCS-OAQYLSRUSA-N 0 3 428.964 2.758 50 10 IFCAHN Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)c2ccccc2n1 ZINC000013008698 132342145 /nfs/dbraw/zinc/34/21/45/132342145.db2.gz RSUDSOLCLVRZFA-DEOSSOPVSA-N 0 3 445.567 2.705 50 10 IFCAHN O=C(NCCc1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2)c1ccoc1 ZINC000020448643 526465242 /nfs/dbraw/zinc/46/52/42/526465242.db2.gz ZBVAFYDXSGPXES-UHFFFAOYSA-N 0 3 434.544 2.502 50 10 IFCAHN COc1cccc(CN2CCc3nnc([C@H](C)NC(=O)c4ccccc4C)n3CC2)c1O ZINC000011788337 556354426 /nfs/dbraw/zinc/35/44/26/556354426.db2.gz ADTSMZIKICHRCS-KRWDZBQOSA-N 0 3 435.528 2.850 50 10 IFCAHN CN(C)[C@@H](CNC(=O)C(=O)NCc1ccccc1Cl)c1ccc2c(c1)CCCN2C ZINC000009135437 536123945 /nfs/dbraw/zinc/12/39/45/536123945.db2.gz LNUMSJJPTOBQCS-NRFANRHFSA-N 0 3 428.964 2.758 50 10 IFCAHN COc1ccc(N2CCN(CCCN[C@@H](C)CS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000097033753 556979429 /nfs/dbraw/zinc/97/94/29/556979429.db2.gz JUGVMLWPMMVLQJ-FQEVSTJZSA-N 0 3 431.602 2.659 50 10 IFCAHN CN(C)c1ccc(/C=C/CN2CCc3nnc(CNC(=O)c4cccc(F)c4)n3CC2)cc1 ZINC000299786262 556695482 /nfs/dbraw/zinc/69/54/82/556695482.db2.gz NDOZJPDXNJDRKV-SNAWJCMRSA-N 0 3 448.546 2.985 50 10 IFCAHN COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963991 569491155 /nfs/dbraw/zinc/49/11/55/569491155.db2.gz RJZPQOGNSOCCQE-LJQANCHMSA-N 0 3 430.936 2.699 50 10 IFCAHN