smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(C[NH2+]CCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1F ZINC000733324825 1076045006 /nfs/dbraw/zinc/04/50/06/1076045006.db2.gz DQGHOVRWYPELFE-UHFFFAOYSA-N 2 2 421.542 1.528 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NCC[N@@H+]3CCO[C@@H](C)C3)cc2F)CC1 ZINC000730126014 1076458592 /nfs/dbraw/zinc/45/85/92/1076458592.db2.gz UCSGOJJKKKKYDF-KRWDZBQOSA-N 2 2 407.534 1.488 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NCC[N@H+]3CCO[C@@H](C)C3)cc2F)CC1 ZINC000730126014 1076458597 /nfs/dbraw/zinc/45/85/97/1076458597.db2.gz UCSGOJJKKKKYDF-KRWDZBQOSA-N 2 2 407.534 1.488 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NCCCC[NH+]3CCOCC3)cc2F)CC1 ZINC000730118893 1076463510 /nfs/dbraw/zinc/46/35/10/1076463510.db2.gz VUBRCNYVOIYTQI-UHFFFAOYSA-N 2 2 421.561 1.879 20 10 HDCDLP C[C@H]([NH2+][C@H]1CCN(CC[NH+]2CCOCC2)C1)c1ccc(N2CCOCC2)c(F)c1 ZINC000766023921 1073660258 /nfs/dbraw/zinc/66/02/58/1073660258.db2.gz QUJXYSLIDPASAC-ICSRJNTNSA-N 2 2 406.546 1.719 20 10 HDCDLP CCOCC[NH+]1CCN(C(=O)NCc2ccc(N3CC[NH+](CC)CC3)c(F)c2)CC1 ZINC000732462073 1075751020 /nfs/dbraw/zinc/75/10/20/1075751020.db2.gz FTSDLOBLLYOWRX-UHFFFAOYSA-N 2 2 421.561 1.831 20 10 HDCDLP COc1ccc(N2CC[NH+](CCNC(=O)CCCC[NH+]3CCOCC3)CC2)cc1 ZINC000732064260 1075599932 /nfs/dbraw/zinc/59/99/32/1075599932.db2.gz DSTLUEQPKBTJOP-UHFFFAOYSA-N 2 2 404.555 1.436 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NCC[N@@H+]3CCOCC3(C)C)cc2F)CC1 ZINC000730128716 1076459126 /nfs/dbraw/zinc/45/91/26/1076459126.db2.gz ZDVOUXBLSNOCRZ-UHFFFAOYSA-N 2 2 421.561 1.878 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NCC[N@H+]3CCOCC3(C)C)cc2F)CC1 ZINC000730128716 1076459129 /nfs/dbraw/zinc/45/91/29/1076459129.db2.gz ZDVOUXBLSNOCRZ-UHFFFAOYSA-N 2 2 421.561 1.878 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)N[C@H](C)CN3CC[NH+](C)CC3)cc2F)CC1 ZINC000730133569 1076460117 /nfs/dbraw/zinc/46/01/17/1076460117.db2.gz ANAOCIWXQLGKDC-GOSISDBHSA-N 2 2 420.577 1.403 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)N[C@H](C)C[NH+]3CCN(C)CC3)cc2F)CC1 ZINC000730133569 1076460122 /nfs/dbraw/zinc/46/01/22/1076460122.db2.gz ANAOCIWXQLGKDC-GOSISDBHSA-N 2 2 420.577 1.403 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NC[C@@H]3C[N@H+](C)CCN3C)cc2F)CC1 ZINC000732254116 1075688039 /nfs/dbraw/zinc/68/80/39/1075688039.db2.gz TZROLTXEZSLGMV-GOSISDBHSA-N 2 2 406.550 1.013 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NC[C@@H]3C[N@@H+](C)CCN3C)cc2F)CC1 ZINC000732254116 1075688042 /nfs/dbraw/zinc/68/80/42/1075688042.db2.gz TZROLTXEZSLGMV-GOSISDBHSA-N 2 2 406.550 1.013 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)N[C@@H](C)[C@H](C)[NH+]3CCOCC3)cc2F)CC1 ZINC000730125028 1076465317 /nfs/dbraw/zinc/46/53/17/1076465317.db2.gz CHFBIPXDYFSZKQ-ROUUACIJSA-N 2 2 421.561 1.876 20 10 HDCDLP CC[NH+]1CCN(CCC(=O)NCc2ccc(N3CC[NH+](CC)CC3)c(F)c2)CC1 ZINC000730286560 1076514893 /nfs/dbraw/zinc/51/48/93/1076514893.db2.gz OXMBANRCPDKUIZ-UHFFFAOYSA-N 2 2 405.562 1.611 20 10 HDCDLP CCN1CC[NH+](CCC(=O)NCc2ccc(N3CC[NH+](CC)CC3)c(F)c2)CC1 ZINC000730286560 1076514905 /nfs/dbraw/zinc/51/49/05/1076514905.db2.gz OXMBANRCPDKUIZ-UHFFFAOYSA-N 2 2 405.562 1.611 20 10 HDCDLP C[C@@H]([NH2+][C@@H]1CCN(CC[NH+]2CCOCC2)C1)c1ccc(N2CCOCC2)c(F)c1 ZINC000766023923 1073660772 /nfs/dbraw/zinc/66/07/72/1073660772.db2.gz QUJXYSLIDPASAC-UYAOXDASSA-N 2 2 406.546 1.719 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=S)NCCC[NH+]3CCOCC3)cc2F)CC1 ZINC000730157462 1076470915 /nfs/dbraw/zinc/47/09/15/1076470915.db2.gz SMYWYNDWLAUFEG-UHFFFAOYSA-N 2 2 423.602 1.654 20 10 HDCDLP C[N@@H+]1CCC[C@@H]2C[NH+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@@H]21 ZINC000766122610 1075127082 /nfs/dbraw/zinc/12/70/82/1075127082.db2.gz KYCVWWZQGOPMCY-QUCCMNQESA-N 2 2 404.530 1.695 20 10 HDCDLP C[N@H+]1CCC[C@@H]2C[NH+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@@H]21 ZINC000766122610 1075127084 /nfs/dbraw/zinc/12/70/84/1075127084.db2.gz KYCVWWZQGOPMCY-QUCCMNQESA-N 2 2 404.530 1.695 20 10 HDCDLP C[NH+]1CCC[C@@H]2C[N@H+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@@H]21 ZINC000766122610 1075127087 /nfs/dbraw/zinc/12/70/87/1075127087.db2.gz KYCVWWZQGOPMCY-QUCCMNQESA-N 2 2 404.530 1.695 20 10 HDCDLP C[NH+]1CCC[C@@H]2C[N@@H+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@@H]21 ZINC000766122610 1075127088 /nfs/dbraw/zinc/12/70/88/1075127088.db2.gz KYCVWWZQGOPMCY-QUCCMNQESA-N 2 2 404.530 1.695 20 10 HDCDLP COc1ccc(N2CC[NH+](CCNC(=O)NCC[NH+]3CCSCC3)CC2)cc1 ZINC000732888434 1075893504 /nfs/dbraw/zinc/89/35/04/1075893504.db2.gz VWURCZYDUWWJPR-UHFFFAOYSA-N 2 2 407.584 1.165 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NCC[NH+]3CCSCC3)cc2F)CC1 ZINC000732891063 1075894223 /nfs/dbraw/zinc/89/42/23/1075894223.db2.gz WHQNXVISFGXIAR-UHFFFAOYSA-N 2 2 409.575 1.816 20 10 HDCDLP COc1ccc(N2CC[NH+](CCNC(=O)N3CC[NH+](C4CCC4)CC3)CC2)cc1 ZINC000733644001 1076137517 /nfs/dbraw/zinc/13/75/17/1076137517.db2.gz DNNCCGJGTMAKIZ-UHFFFAOYSA-N 2 2 401.555 1.697 20 10 HDCDLP O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N1Cc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000804176824 1075608638 /nfs/dbraw/zinc/60/86/38/1075608638.db2.gz HLKODLJFAWTTCH-FQEVSTJZSA-N 2 2 408.506 1.605 20 10 HDCDLP O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N1Cc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000804176824 1075608640 /nfs/dbraw/zinc/60/86/40/1075608640.db2.gz HLKODLJFAWTTCH-FQEVSTJZSA-N 2 2 408.506 1.605 20 10 HDCDLP O=C(C[NH+]1CCC(n2cc[nH+]c2)CC1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000732204732 1075676139 /nfs/dbraw/zinc/67/61/39/1075676139.db2.gz QSFBDSZXASUTSW-UHFFFAOYSA-N 2 2 401.486 1.812 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NC[C@H]3C[N@H+](C)CCN3C)cc2F)CC1 ZINC000732254117 1075687902 /nfs/dbraw/zinc/68/79/02/1075687902.db2.gz TZROLTXEZSLGMV-SFHVURJKSA-N 2 2 406.550 1.013 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NC[C@H]3C[N@@H+](C)CCN3C)cc2F)CC1 ZINC000732254117 1075687908 /nfs/dbraw/zinc/68/79/08/1075687908.db2.gz TZROLTXEZSLGMV-SFHVURJKSA-N 2 2 406.550 1.013 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)N[C@H](C)C[NH+]3CCOCC3)cc2F)CC1 ZINC000730118461 1076463649 /nfs/dbraw/zinc/46/36/49/1076463649.db2.gz RMYNBOXZIQFOAV-QGZVFWFLSA-N 2 2 407.534 1.488 20 10 HDCDLP Oc1cc2c(cc1C[NH2+][C@@H]1CCCN(c3cc(N4CCOCC4)[nH+]cn3)C1)OCO2 ZINC000732913844 1075911146 /nfs/dbraw/zinc/91/11/46/1075911146.db2.gz CVXZSEBPGJEXAU-MRXNPFEDSA-N 2 2 413.478 1.506 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NCC(C)(C)[NH+]3CCOCC3)cc2F)CC1 ZINC000730113462 1076461491 /nfs/dbraw/zinc/46/14/91/1076461491.db2.gz VHFVMLZDWREMNI-UHFFFAOYSA-N 2 2 421.561 1.878 20 10 HDCDLP CC[NH+]1CCN(c2ccc(C[NH2+]Cc3ccc(S(N)(=O)=O)s3)cc2F)CC1 ZINC001649122360 1074028803 /nfs/dbraw/zinc/02/88/03/1074028803.db2.gz FYVXAWQSPNKWRD-UHFFFAOYSA-N 2 2 412.556 1.966 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)N[C@@H](C)C[NH+]3CCOCC3)cc2F)CC1 ZINC000730118458 1076463482 /nfs/dbraw/zinc/46/34/82/1076463482.db2.gz RMYNBOXZIQFOAV-KRWDZBQOSA-N 2 2 407.534 1.488 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NCC[N@@H+]3CCOC[C@@H]3C)cc2F)CC1 ZINC000730125390 1076465287 /nfs/dbraw/zinc/46/52/87/1076465287.db2.gz GTSSZDKLRRUIMY-KRWDZBQOSA-N 2 2 407.534 1.488 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NCC[N@H+]3CCOC[C@@H]3C)cc2F)CC1 ZINC000730125390 1076465292 /nfs/dbraw/zinc/46/52/92/1076465292.db2.gz GTSSZDKLRRUIMY-KRWDZBQOSA-N 2 2 407.534 1.488 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NCC[N@@H+]3CCOC(C)(C)C3)cc2F)CC1 ZINC000730124814 1076465333 /nfs/dbraw/zinc/46/53/33/1076465333.db2.gz LRVWBBZNMJJYGP-UHFFFAOYSA-N 2 2 421.561 1.878 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NCC[N@H+]3CCOC(C)(C)C3)cc2F)CC1 ZINC000730124814 1076465334 /nfs/dbraw/zinc/46/53/34/1076465334.db2.gz LRVWBBZNMJJYGP-UHFFFAOYSA-N 2 2 421.561 1.878 20 10 HDCDLP C[C@@H]([NH2+][C@H]1CCN(CC[NH+]2CCOCC2)C1)c1ccc(N2CCOCC2)c(F)c1 ZINC000766023922 1073660978 /nfs/dbraw/zinc/66/09/78/1073660978.db2.gz QUJXYSLIDPASAC-QUCCMNQESA-N 2 2 406.546 1.719 20 10 HDCDLP C[N@@H+]1CCC[C@H]2C[NH+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@@H]21 ZINC000766122609 1075127057 /nfs/dbraw/zinc/12/70/57/1075127057.db2.gz KYCVWWZQGOPMCY-ICSRJNTNSA-N 2 2 404.530 1.695 20 10 HDCDLP C[N@H+]1CCC[C@H]2C[NH+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@@H]21 ZINC000766122609 1075127059 /nfs/dbraw/zinc/12/70/59/1075127059.db2.gz KYCVWWZQGOPMCY-ICSRJNTNSA-N 2 2 404.530 1.695 20 10 HDCDLP C[NH+]1CCC[C@H]2C[N@H+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@@H]21 ZINC000766122609 1075127062 /nfs/dbraw/zinc/12/70/62/1075127062.db2.gz KYCVWWZQGOPMCY-ICSRJNTNSA-N 2 2 404.530 1.695 20 10 HDCDLP C[NH+]1CCC[C@H]2C[N@@H+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@@H]21 ZINC000766122609 1075127065 /nfs/dbraw/zinc/12/70/65/1075127065.db2.gz KYCVWWZQGOPMCY-ICSRJNTNSA-N 2 2 404.530 1.695 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NCC[N@@H+]3CCOC[C@H]3C)cc2F)CC1 ZINC000730125392 1076465475 /nfs/dbraw/zinc/46/54/75/1076465475.db2.gz GTSSZDKLRRUIMY-QGZVFWFLSA-N 2 2 407.534 1.488 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NCC[N@H+]3CCOC[C@H]3C)cc2F)CC1 ZINC000730125392 1076465478 /nfs/dbraw/zinc/46/54/78/1076465478.db2.gz GTSSZDKLRRUIMY-QGZVFWFLSA-N 2 2 407.534 1.488 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NCC[N@@H+]3CCO[C@H](C)C3)cc2F)CC1 ZINC000730126016 1076458337 /nfs/dbraw/zinc/45/83/37/1076458337.db2.gz UCSGOJJKKKKYDF-QGZVFWFLSA-N 2 2 407.534 1.488 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)NCC[N@H+]3CCO[C@H](C)C3)cc2F)CC1 ZINC000730126016 1076458342 /nfs/dbraw/zinc/45/83/42/1076458342.db2.gz UCSGOJJKKKKYDF-QGZVFWFLSA-N 2 2 407.534 1.488 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)N[C@@H](C)CN3CC[NH+](C)CC3)cc2F)CC1 ZINC000730133570 1076460130 /nfs/dbraw/zinc/46/01/30/1076460130.db2.gz ANAOCIWXQLGKDC-SFHVURJKSA-N 2 2 420.577 1.403 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)N[C@@H](C)C[NH+]3CCN(C)CC3)cc2F)CC1 ZINC000730133570 1076460133 /nfs/dbraw/zinc/46/01/33/1076460133.db2.gz ANAOCIWXQLGKDC-SFHVURJKSA-N 2 2 420.577 1.403 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)N[C@H](C)[C@@H](C)[NH+]3CCOCC3)cc2F)CC1 ZINC000730125027 1076465379 /nfs/dbraw/zinc/46/53/79/1076465379.db2.gz CHFBIPXDYFSZKQ-QZTJIDSGSA-N 2 2 421.561 1.876 20 10 HDCDLP C[N@@H+]1CCC[C@H]2C[NH+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@H]21 ZINC000766122605 1075127151 /nfs/dbraw/zinc/12/71/51/1075127151.db2.gz KYCVWWZQGOPMCY-AZUAARDMSA-N 2 2 404.530 1.695 20 10 HDCDLP C[N@H+]1CCC[C@H]2C[NH+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@H]21 ZINC000766122605 1075127154 /nfs/dbraw/zinc/12/71/54/1075127154.db2.gz KYCVWWZQGOPMCY-AZUAARDMSA-N 2 2 404.530 1.695 20 10 HDCDLP C[NH+]1CCC[C@H]2C[N@H+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@H]21 ZINC000766122605 1075127156 /nfs/dbraw/zinc/12/71/56/1075127156.db2.gz KYCVWWZQGOPMCY-AZUAARDMSA-N 2 2 404.530 1.695 20 10 HDCDLP C[NH+]1CCC[C@H]2C[N@@H+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@H]21 ZINC000766122605 1075127159 /nfs/dbraw/zinc/12/71/59/1075127159.db2.gz KYCVWWZQGOPMCY-AZUAARDMSA-N 2 2 404.530 1.695 20 10 HDCDLP Oc1cc2c(cc1C[NH2+][C@H]1CCCN(c3cc(N4CCOCC4)[nH+]cn3)C1)OCO2 ZINC000732913842 1075911198 /nfs/dbraw/zinc/91/11/98/1075911198.db2.gz CVXZSEBPGJEXAU-INIZCTEOSA-N 2 2 413.478 1.506 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)N[C@H](C)[C@H](C)[NH+]3CCOCC3)cc2F)CC1 ZINC000730125026 1076465237 /nfs/dbraw/zinc/46/52/37/1076465237.db2.gz CHFBIPXDYFSZKQ-MSOLQXFVSA-N 2 2 421.561 1.876 20 10 HDCDLP C[C@H]([NH2+][C@@H]1CCN(CC[NH+]2CCOCC2)C1)c1ccc(N2CCOCC2)c(F)c1 ZINC000766023920 1073660178 /nfs/dbraw/zinc/66/01/78/1073660178.db2.gz QUJXYSLIDPASAC-AZUAARDMSA-N 2 2 406.546 1.719 20 10 HDCDLP CC[NH+]1CCN(c2ccc(CNC(=O)N[C@@H](C)[C@@H](C)[NH+]3CCOCC3)cc2F)CC1 ZINC000730125029 1076465488 /nfs/dbraw/zinc/46/54/88/1076465488.db2.gz CHFBIPXDYFSZKQ-ZWKOTPCHSA-N 2 2 421.561 1.876 20 10 HDCDLP C[N@@H+]1CCC[C@@H]2C[NH+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@H]21 ZINC000766122614 1075127132 /nfs/dbraw/zinc/12/71/32/1075127132.db2.gz KYCVWWZQGOPMCY-UYAOXDASSA-N 2 2 404.530 1.695 20 10 HDCDLP C[N@H+]1CCC[C@@H]2C[NH+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@H]21 ZINC000766122614 1075127133 /nfs/dbraw/zinc/12/71/33/1075127133.db2.gz KYCVWWZQGOPMCY-UYAOXDASSA-N 2 2 404.530 1.695 20 10 HDCDLP C[NH+]1CCC[C@@H]2C[N@H+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@H]21 ZINC000766122614 1075127135 /nfs/dbraw/zinc/12/71/35/1075127135.db2.gz KYCVWWZQGOPMCY-UYAOXDASSA-N 2 2 404.530 1.695 20 10 HDCDLP C[NH+]1CCC[C@@H]2C[N@@H+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)CC[C@H]21 ZINC000766122614 1075127138 /nfs/dbraw/zinc/12/71/38/1075127138.db2.gz KYCVWWZQGOPMCY-UYAOXDASSA-N 2 2 404.530 1.695 20 10 HDCDLP