smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[C@]1(C(=O)N(C)C2CC[NH+](CC(=O)N3CCN(C)CC3)CC2)CCC[NH2+]1 ZINC000662790450 1190030091 /nfs/dbraw/zinc/03/00/91/1190030091.db2.gz KFJMEFRWPNEEFW-OAQYLSRUSA-N 2 1 391.560 0.382 10 30 GCEEMP C[NH+]=C(NCC[N@H+]1CCCC[C@@H]1C)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261735351 1193833967 /nfs/dbraw/zinc/83/39/67/1193833967.db2.gz JXTPIFDFBGEXTM-IFXJQAMLSA-N 2 1 378.521 0.746 10 30 GCEEMP C[NH+]=C(NCC1([NH+]2CCCCC2)CCN(C)CC1)N1CCN(C2CC2)C(=O)C1 ZINC000262777863 1197161177 /nfs/dbraw/zinc/16/11/77/1197161177.db2.gz JYXWKTVOCUFYKE-UHFFFAOYSA-N 2 1 390.576 0.819 10 30 GCEEMP Cc1c(C(=O)NCCC[NH+]2CCOCC2)oc2c1C(=NNC(N)=[NH2+])CCC2 ZINC000040824717 205072181 /nfs/dbraw/zinc/07/21/81/205072181.db2.gz HNFRWUQQVRPBIA-LPYMAVHISA-N 2 1 376.461 0.564 10 30 GCEEMP C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCN1C)N[C@@H]1CCN(c2ncccc2Cl)C1 ZINC000261853270 1194400479 /nfs/dbraw/zinc/40/04/79/1194400479.db2.gz YHRNHZIKTBKHDZ-HUUCEWRRSA-N 2 1 379.940 0.725 10 30 GCEEMP CC[NH+]=C(NC[C@@H]1CCCC[N@H+]1CC)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262753013 1197154117 /nfs/dbraw/zinc/15/41/17/1197154117.db2.gz CLFBBPTWUBGRSG-KRWDZBQOSA-N 2 1 389.548 0.742 10 30 GCEEMP CC[N@H+]1CCCC[C@@H]1CNC(=[NH+]C)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262821495 1197168237 /nfs/dbraw/zinc/16/82/37/1197168237.db2.gz WZXFKGIMVJLMHH-MRXNPFEDSA-N 2 1 375.521 0.352 10 30 GCEEMP C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N[C@H]1CCCN(c2cnn(C)c2)C1 ZINC000262825516 1197168834 /nfs/dbraw/zinc/16/88/34/1197168834.db2.gz YDURALRJHVNFAI-MAUKXSAKSA-N 2 1 379.578 0.991 10 30 GCEEMP C=CC[NH+](CC=C)[C@H](CNC(=O)C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1)C(C)C ZINC000656299398 1185365496 /nfs/dbraw/zinc/36/54/96/1185365496.db2.gz RXOKBYULGAHBTQ-RCCFBDPRSA-N 2 1 378.517 0.079 10 30 GCEEMP CN(C)C(=O)CC[NH+]1CCN(C(=O)NC2CC[NH+]([C@@H]3CCC[C@H]3O)CC2)CC1 ZINC000330310650 1196278629 /nfs/dbraw/zinc/27/86/29/1196278629.db2.gz NMFCXWUDSSVGKF-QZTJIDSGSA-N 2 1 395.548 0.374 10 30 GCEEMP C[NH+]=C(NCC[N@@H+](C)C1CCCC1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262787593 1197162634 /nfs/dbraw/zinc/16/26/34/1197162634.db2.gz NBVOTKYAUPZVEA-UHFFFAOYSA-N 2 1 375.521 0.352 10 30 GCEEMP C[NH+]=C(NCC1([NH+]2CCCCC2)CCN(C)CC1)N[C@H]1CCC(=O)N(C)C1 ZINC000262790781 1197163289 /nfs/dbraw/zinc/16/32/89/1197163289.db2.gz NTZMDYUURARMIN-KRWDZBQOSA-N 2 1 378.565 0.723 10 30 GCEEMP C=CC[C@]1(C(=O)N2CCC(C(=O)NCCC[NH+]3CCOCC3)CC2)CCC[NH2+]1 ZINC000662788822 1190030527 /nfs/dbraw/zinc/03/05/27/1190030527.db2.gz UOXNJLPDYBXFQM-OAQYLSRUSA-N 2 1 392.544 0.762 10 30 GCEEMP C=CC[NH+]1CCC(NC(=O)C(=O)N2CC[NH2+]C[C@H]2c2ccccc2OC)CC1 ZINC000419736862 1194099784 /nfs/dbraw/zinc/09/97/84/1194099784.db2.gz XLYNGJFSAPFPKX-SFHVURJKSA-N 2 1 386.496 0.935 10 30 GCEEMP C#CCN(C(=O)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2CC(=O)N(C)C)C1CC[NH+](C)CC1 ZINC000922443462 1199789452 /nfs/dbraw/zinc/78/94/52/1199789452.db2.gz BXZOOJPGOBZFON-JLYLLQBASA-N 2 1 389.544 0.809 10 30 GCEEMP C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000261933786 638497753 /nfs/dbraw/zinc/49/77/53/638497753.db2.gz BZQDEQRDLLNUFL-LSDHHAIUSA-N 2 1 391.607 0.259 10 30 GCEEMP C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261933785 638692787 /nfs/dbraw/zinc/69/27/87/638692787.db2.gz BZQDEQRDLLNUFL-HUUCEWRRSA-N 2 1 391.607 0.259 10 30 GCEEMP C[NH+]=C(NCC[N@@H+](C)C1CCCCC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261712524 1193756806 /nfs/dbraw/zinc/75/68/06/1193756806.db2.gz KDUURBZKFAJNFL-UHFFFAOYSA-N 2 1 375.521 0.909 10 30 GCEEMP C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCN1C)N[C@H]1CCN(c2ncccc2Cl)C1 ZINC000261853272 1194400514 /nfs/dbraw/zinc/40/05/14/1194400514.db2.gz YHRNHZIKTBKHDZ-LSDHHAIUSA-N 2 1 379.940 0.725 10 30 GCEEMP C=CC[NH+](CC=C)[C@@H](CNC(=O)C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1)C(C)C ZINC000656299397 1185365758 /nfs/dbraw/zinc/36/57/58/1185365758.db2.gz RXOKBYULGAHBTQ-KSZLIROESA-N 2 1 378.517 0.079 10 30 GCEEMP CC[NH+]=C(NCCC(=O)N1CC[NH+](C)CC1)N1CC(=O)N(C(C)C)C(C)(C)C1 ZINC000261971862 1186094211 /nfs/dbraw/zinc/09/42/11/1186094211.db2.gz QJMGZOLLBAANHD-UHFFFAOYSA-N 2 1 394.564 0.447 10 30 GCEEMP CC[NH+]=C(NCCN1CCC[N@@H+](C)CC1)N1CC(=O)N(C(C)C)C(C)(C)C1 ZINC000262037035 1195433330 /nfs/dbraw/zinc/43/33/30/1195433330.db2.gz XUROUAZTMULXQO-UHFFFAOYSA-N 2 1 380.581 0.921 10 30 GCEEMP C[NH+]=C(NCC1([NH+]2CCCCC2)CCN(C)CC1)N[C@@H]1CCC(=O)N(C)C1 ZINC000262790782 1197163194 /nfs/dbraw/zinc/16/31/94/1197163194.db2.gz NTZMDYUURARMIN-QGZVFWFLSA-N 2 1 378.565 0.723 10 30 GCEEMP CC[NH+]=C(NCC[N@H+]1CCCC[C@@H]1C)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261834585 1194291564 /nfs/dbraw/zinc/29/15/64/1194291564.db2.gz VQPGERNWBRSVSM-INIZCTEOSA-N 2 1 375.521 0.909 10 30 GCEEMP C[NH+]=C(NCC1([NH+]2CCCCC2)CCN(C)CC1)N1CCO[C@@H](COC)C1 ZINC000261953031 1195225458 /nfs/dbraw/zinc/22/54/58/1195225458.db2.gz OFMQTOXSHKQVDZ-GOSISDBHSA-N 2 1 381.565 0.859 10 30 GCEEMP CC[N@H+]1CCCC[C@H]1CNC(=[NH+]C)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262821494 1197168505 /nfs/dbraw/zinc/16/85/05/1197168505.db2.gz WZXFKGIMVJLMHH-INIZCTEOSA-N 2 1 375.521 0.352 10 30 GCEEMP C#CC[NH+]1CCC[C@H](NC(=O)/C=C/C=C/C(=O)N[C@H]2CCC[N@@H+](CC#C)C2)C1 ZINC000923561582 1201124585 /nfs/dbraw/zinc/12/45/85/1201124585.db2.gz GMTVDMKVDFXECI-ACMGWLRLSA-N 2 1 382.508 0.526 10 30 GCEEMP C#CC[NH+]1CCC(C(=O)OCC(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)CC1 ZINC000772134024 1202175371 /nfs/dbraw/zinc/17/53/71/1202175371.db2.gz QDKHXWRYWPLWIV-SFHVURJKSA-N 2 1 379.501 0.348 10 30 GCEEMP CC[NH+]=C(NCC[N@H+]1CCCC[C@H]1C)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261834587 1194291221 /nfs/dbraw/zinc/29/12/21/1194291221.db2.gz VQPGERNWBRSVSM-MRXNPFEDSA-N 2 1 375.521 0.909 10 30 GCEEMP C[NH+]=C(NCC1([NH+]2CCCC2)CCOCC1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261997395 1195334831 /nfs/dbraw/zinc/33/48/31/1195334831.db2.gz SSWRBOFCRGWKFY-UHFFFAOYSA-N 2 1 386.562 0.716 10 30 GCEEMP CN(C)C(=O)CC[NH+]1CCN(C(=O)NC2CC[NH+]([C@@H]3CCC[C@@H]3O)CC2)CC1 ZINC000330310649 1196278594 /nfs/dbraw/zinc/27/85/94/1196278594.db2.gz NMFCXWUDSSVGKF-MSOLQXFVSA-N 2 1 395.548 0.374 10 30 GCEEMP C=CC[NH+]1CCC(NC(=O)C(=O)N2CC[NH2+]C[C@@H]2c2ccccc2OC)CC1 ZINC000419736860 1194099591 /nfs/dbraw/zinc/09/95/91/1194099591.db2.gz XLYNGJFSAPFPKX-GOSISDBHSA-N 2 1 386.496 0.935 10 30 GCEEMP C#CC[NH+]1CCC(C(=O)OCC(=O)NC[C@@H]2C[N@@H+](CC(C)C)CCO2)CC1 ZINC000772134021 1202175089 /nfs/dbraw/zinc/17/50/89/1202175089.db2.gz QDKHXWRYWPLWIV-GOSISDBHSA-N 2 1 379.501 0.348 10 30 GCEEMP C[NH+]=C(NCCC(=O)N1CC[NH+](C)CC1)N1CC(=O)N(C(C)C)C(C)(C)C1 ZINC000261650270 1192638773 /nfs/dbraw/zinc/63/87/73/1192638773.db2.gz AXWDCZFXELDFAS-UHFFFAOYSA-N 2 1 380.537 0.057 10 30 GCEEMP C=CC[C@@]1(C(=O)N2CCC(C(=O)NCCC[NH+]3CCOCC3)CC2)CCC[NH2+]1 ZINC000662788821 1190030377 /nfs/dbraw/zinc/03/03/77/1190030377.db2.gz UOXNJLPDYBXFQM-NRFANRHFSA-N 2 1 392.544 0.762 10 30 GCEEMP C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)NC1C[C@H]2CCC[C@@H](C1)[N@@H+]2C ZINC000261726159 1193793241 /nfs/dbraw/zinc/79/32/41/1193793241.db2.gz XNHJAIBMIOJONA-ALOPSCKCSA-N 2 1 385.578 0.838 10 30 GCEEMP C(#CC[N@@H+]1CCC[C@@H]1CN1CCOCC1)C[NH+]1CCC[C@@H]1CN1CCOCC1 ZINC000366952020 1195990485 /nfs/dbraw/zinc/99/04/85/1195990485.db2.gz NKFZLOHDWKVYHS-FGZHOGPDSA-N 2 1 390.572 0.583 10 30 GCEEMP C[C@H]1CN(c2ccc(CNC(=[NH2+])NCCC[NH+]3CCOCC3)cn2)C[C@H](C)O1 ZINC000303910020 1196471224 /nfs/dbraw/zinc/47/12/24/1196471224.db2.gz YNWSGQYOSCRFBP-IRXDYDNUSA-N 2 1 390.532 0.822 10 30 GCEEMP C[C@@H]1CN(c2ccc(CNC(=[NH2+])NCCC[NH+]3CCOCC3)cn2)C[C@@H](C)O1 ZINC000303910017 1196471311 /nfs/dbraw/zinc/47/13/11/1196471311.db2.gz YNWSGQYOSCRFBP-IAGOWNOFSA-N 2 1 390.532 0.822 10 30 GCEEMP C[C@@H]1CN(c2ccc(CNC(=[NH2+])NCCC[NH+]3CCOCC3)cn2)C[C@H](C)O1 ZINC000303910013 1196471452 /nfs/dbraw/zinc/47/14/52/1196471452.db2.gz YNWSGQYOSCRFBP-CALCHBBNSA-N 2 1 390.532 0.822 10 30 GCEEMP C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N[C@@H]1CCCN(c2cnn(C)c2)C1 ZINC000262825513 1197168952 /nfs/dbraw/zinc/16/89/52/1197168952.db2.gz YDURALRJHVNFAI-CRAIPNDOSA-N 2 1 379.578 0.991 10 30 GCEEMP C[NH+]=C(NCC1([NH+]2CCCCC2)CCN(C)CC1)N1CCN(C(C)=O)CC1 ZINC000262776333 1187117835 /nfs/dbraw/zinc/11/78/35/1187117835.db2.gz JINSRXDIBNUKJM-UHFFFAOYSA-N 2 1 378.565 0.676 10 30 GCEEMP C=CC[C@@]1(C(=O)N(C)C2CC[NH+](CC(=O)N3CCN(C)CC3)CC2)CCC[NH2+]1 ZINC000662790449 1190030124 /nfs/dbraw/zinc/03/01/24/1190030124.db2.gz KFJMEFRWPNEEFW-NRFANRHFSA-N 2 1 391.560 0.382 10 30 GCEEMP C[NH+]=C(NCC[N@H+]1CCCC[C@@H]1C)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261735363 1193833978 /nfs/dbraw/zinc/83/39/78/1193833978.db2.gz JXTPIFDFBGEXTM-LIRRHRJNSA-N 2 1 378.521 0.746 10 30 GCEEMP CC[NH+]=C(NC[C@H]1CCCC[N@H+]1CC)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262753014 1197154074 /nfs/dbraw/zinc/15/40/74/1197154074.db2.gz CLFBBPTWUBGRSG-QGZVFWFLSA-N 2 1 389.548 0.742 10 30 GCEEMP C#CC[NH+]1CCC(NC(=O)NC2C[C@H]3CC[C@@H](C2)[N@@H+]3CC(=O)N(C)C)CC1 ZINC000922449922 1199791328 /nfs/dbraw/zinc/79/13/28/1199791328.db2.gz QQTGWVQJGAVPBA-AYHJJNSGSA-N 2 1 375.517 0.467 10 30 GCEEMP C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC(C[NH+](CC)CC)CC2)c1=O ZINC000738070063 1201733824 /nfs/dbraw/zinc/73/38/24/1201733824.db2.gz AJMHBNNFTGYYDW-UHFFFAOYSA-N 2 1 391.516 0.555 10 30 GCEEMP