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)C2CCN(CC(=O)N3CCN(C)CC3)CC2)CCC[NH2+]1 ZINC000662790450 1190030086 /nfs/dbraw/zinc/03/00/86/1190030086.db2.gz KFJMEFRWPNEEFW-OAQYLSRUSA-N 3 0 391.560 0.382 10 30 GCEERP C[NH+]=C(NCC[N@@H+]1CCCC[C@@H]1C)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261735351 1193833961 /nfs/dbraw/zinc/83/39/61/1193833961.db2.gz JXTPIFDFBGEXTM-IFXJQAMLSA-N 2 0 378.521 0.746 10 30 GCEERP C[NH+]=C(NCC1(N2CCCCC2)CC[NH+](C)CC1)N1CCN(C2CC2)C(=O)C1 ZINC000262777863 1197161173 /nfs/dbraw/zinc/16/11/73/1197161173.db2.gz JYXWKTVOCUFYKE-UHFFFAOYSA-N 2 0 390.576 0.819 10 30 GCEERP C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC(C[NH+]3CCCC3)CC2)c1=O ZINC000738071192 1201733526 /nfs/dbraw/zinc/73/35/26/1201733526.db2.gz JIYXDXZTKCURCO-UHFFFAOYSA-N 2 0 389.500 0.309 10 30 GCEERP CC[NH+]=C(NC[C@@H]1C[NH+]2CCN1CC2)N[C@H]1CCN(c2ncccc2Cl)C1 ZINC000261942700 1195096732 /nfs/dbraw/zinc/09/67/32/1195096732.db2.gz DXBPIJIJWZKNCI-JKSUJKDBSA-N 2 0 391.951 0.869 10 30 GCEERP C#CCN(C(=O)NCC1(N2CCOCC2)CC[NH+](C)CC1)C1CC[NH+](C)CC1 ZINC000922872685 1199887983 /nfs/dbraw/zinc/88/79/83/1199887983.db2.gz MYWPTQSNLDAUMI-UHFFFAOYSA-N 2 0 391.560 0.522 10 30 GCEERP N#C[C@H]1CN(C(=O)NCCC[NH+]2CCN(c3cc[nH+]cc3)CC2)CCN1C1CC1 ZINC000732674711 1201556582 /nfs/dbraw/zinc/55/65/82/1201556582.db2.gz LOMTXTJKVWJPBS-FQEVSTJZSA-N 2 0 397.527 0.975 10 30 GCEERP C[NH+]=C(NC[C@@H]1C[N@H+](C)CCN1C)N[C@@H]1CCN(c2ncccc2Cl)C1 ZINC000261853270 1194400476 /nfs/dbraw/zinc/40/04/76/1194400476.db2.gz YHRNHZIKTBKHDZ-HUUCEWRRSA-N 2 0 379.940 0.725 10 30 GCEERP C#CCN1CCC[C@@H](NC(=O)[C@@H]2CC[C@H](C(=O)N[C@@H]3CCCN(CC#C)C3)C2)C1 ZINC000923555020 1201113732 /nfs/dbraw/zinc/11/37/32/1201113732.db2.gz MHQQTLMQEXZLGT-PLACYPQZSA-N 2 0 398.551 0.830 10 30 GCEERP C[NH+]=C(NC[C@@H]1C[NH+]2CCN1CC2)N[C@@H]1CCN(c2c(F)cccc2F)C1 ZINC000261720727 1185385841 /nfs/dbraw/zinc/38/58/41/1185385841.db2.gz IIWGYBKPZKZWCB-HUUCEWRRSA-N 2 0 378.471 0.708 10 30 GCEERP CC[NH+]=C(NC[C@@H]1CCCC[N@@H+]1CC)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262753013 1197154114 /nfs/dbraw/zinc/15/41/14/1197154114.db2.gz CLFBBPTWUBGRSG-KRWDZBQOSA-N 2 0 389.548 0.742 10 30 GCEERP CC[N@@H+]1CCCC[C@@H]1CNC(=[NH+]C)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262821495 1197168230 /nfs/dbraw/zinc/16/82/30/1197168230.db2.gz WZXFKGIMVJLMHH-MRXNPFEDSA-N 2 0 375.521 0.352 10 30 GCEERP C[NH+]=C(NC[C@]1(N(C)C)CCSC1)N[C@H]1CCCN(c2cnn(C)c2)C1 ZINC000262825516 1197168830 /nfs/dbraw/zinc/16/88/30/1197168830.db2.gz YDURALRJHVNFAI-MAUKXSAKSA-N 2 0 379.578 0.991 10 30 GCEERP N#C[C@@H]1CN(C(=O)NCCC[NH+]2CCN(c3cc[nH+]cc3)CC2)CCN1C1CC1 ZINC000732674712 1201556505 /nfs/dbraw/zinc/55/65/05/1201556505.db2.gz LOMTXTJKVWJPBS-HXUWFJFHSA-N 2 0 397.527 0.975 10 30 GCEERP 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 1185365492 /nfs/dbraw/zinc/36/54/92/1185365492.db2.gz RXOKBYULGAHBTQ-RCCFBDPRSA-N 2 0 378.517 0.079 10 30 GCEERP C[NH+]=C(NC[C@@H]1C[NH+]2CCN1CC2)N[C@@H]1CCN(c2ncccc2Cl)C1 ZINC000261962880 1195273074 /nfs/dbraw/zinc/27/30/74/1195273074.db2.gz KQWDUIDPRDSVER-HUUCEWRRSA-N 2 0 377.924 0.479 10 30 GCEERP C[NH+]=C(NCC[N@H+](C)C1CCCC1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262787593 1197162631 /nfs/dbraw/zinc/16/26/31/1197162631.db2.gz NBVOTKYAUPZVEA-UHFFFAOYSA-N 2 0 375.521 0.352 10 30 GCEERP C[NH+]=C(NCC1(N2CCCCC2)CC[NH+](C)CC1)N[C@H]1CCC(=O)N(C)C1 ZINC000262790781 1197163286 /nfs/dbraw/zinc/16/32/86/1197163286.db2.gz NTZMDYUURARMIN-KRWDZBQOSA-N 2 0 378.565 0.723 10 30 GCEERP C#CCN1CCC[C@H](NC(=O)[C@@H]2CC[C@H](C(=O)N[C@H]3CCCN(CC#C)C3)C2)C1 ZINC000923555024 1201113627 /nfs/dbraw/zinc/11/36/27/1201113627.db2.gz MHQQTLMQEXZLGT-WOZUAGRISA-N 2 0 398.551 0.830 10 30 GCEERP CC[NH+]1CCN([C@H](C)CNC(=[NH+]C)N2CC(=O)N(C(C)C)C(C)(C)C2)CC1 ZINC000261825456 1194241936 /nfs/dbraw/zinc/24/19/36/1194241936.db2.gz ISGPOPRBVLIPOR-QGZVFWFLSA-N 2 0 380.581 0.919 10 30 GCEERP C#CCN(C(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2CC(=O)N(C)C)C1CC[NH+](C)CC1 ZINC000922443462 1199789445 /nfs/dbraw/zinc/78/94/45/1199789445.db2.gz BXZOOJPGOBZFON-JLYLLQBASA-N 2 0 389.544 0.809 10 30 GCEERP C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000261933786 638497735 /nfs/dbraw/zinc/49/77/35/638497735.db2.gz BZQDEQRDLLNUFL-LSDHHAIUSA-N 2 0 391.607 0.259 10 30 GCEERP C[NH+]=C(NC[C@@H]1C[N@H+](C)CCN1C)N[C@H]1CCN(c2ncccc2Cl)C1 ZINC000261853272 1194400509 /nfs/dbraw/zinc/40/05/09/1194400509.db2.gz YHRNHZIKTBKHDZ-LSDHHAIUSA-N 2 0 379.940 0.725 10 30 GCEERP C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1c(C)nn(CC[NH+](C)C)c1C ZINC000922023991 1199308777 /nfs/dbraw/zinc/30/87/77/1199308777.db2.gz YVVSBMVMXDPJOX-UHFFFAOYSA-N 2 0 381.546 0.780 10 30 GCEERP 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 1185365750 /nfs/dbraw/zinc/36/57/50/1185365750.db2.gz RXOKBYULGAHBTQ-KSZLIROESA-N 2 0 378.517 0.079 10 30 GCEERP CCC[NH+]1CCC(CNC(=[NH+]C)N2CCC([C@@]3(C)NC(=O)NC3=O)CC2)CC1 ZINC000261695386 1185375984 /nfs/dbraw/zinc/37/59/84/1185375984.db2.gz FQHUKCGJIYTRAP-HXUWFJFHSA-N 2 0 392.548 0.994 10 30 GCEERP CC[NH+]=C(NCCN1CCC[N@H+](C)CC1)N1CC(=O)N(C(C)C)C(C)(C)C1 ZINC000262037035 1195433325 /nfs/dbraw/zinc/43/33/25/1195433325.db2.gz XUROUAZTMULXQO-UHFFFAOYSA-N 2 0 380.581 0.921 10 30 GCEERP C[NH+]=C(NCC1(N2CCCCC2)CC[NH+](C)CC1)N[C@@H]1CCC(=O)N(C)C1 ZINC000262790782 1197163192 /nfs/dbraw/zinc/16/31/92/1197163192.db2.gz NTZMDYUURARMIN-QGZVFWFLSA-N 2 0 378.565 0.723 10 30 GCEERP C#CCN1CCC[C@@H](NC(=O)[C@@H]2CC[C@H](C(=O)N[C@H]3CCCN(CC#C)C3)C2)C1 ZINC000923555018 1201113857 /nfs/dbraw/zinc/11/38/57/1201113857.db2.gz MHQQTLMQEXZLGT-FXELSEDVSA-N 2 0 398.551 0.830 10 30 GCEERP CCC[NH+]1CCC(CNC(=[NH+]C)N2CCC([C@]3(C)NC(=O)NC3=O)CC2)CC1 ZINC000261695380 1192893413 /nfs/dbraw/zinc/89/34/13/1192893413.db2.gz FQHUKCGJIYTRAP-FQEVSTJZSA-N 2 0 392.548 0.994 10 30 GCEERP CC[NH+]=C(NCC[N@@H+]1CCCC[C@@H]1C)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261834585 1194291560 /nfs/dbraw/zinc/29/15/60/1194291560.db2.gz VQPGERNWBRSVSM-INIZCTEOSA-N 2 0 375.521 0.909 10 30 GCEERP C[NH+]=C(NCC1(N2CCCCC2)CC[NH+](C)CC1)N1CCO[C@@H](COC)C1 ZINC000261953031 1195225453 /nfs/dbraw/zinc/22/54/53/1195225453.db2.gz OFMQTOXSHKQVDZ-GOSISDBHSA-N 2 0 381.565 0.859 10 30 GCEERP C#CCN(C(=O)NCC1(N2CCOCC2)CCOCC1)C1CC[NH+](C)CC1 ZINC000922835373 1199878596 /nfs/dbraw/zinc/87/85/96/1199878596.db2.gz VMVIUHMGQOVPTM-UHFFFAOYSA-N 2 0 378.517 0.607 10 30 GCEERP CC[NH+]1CCN([C@@H](C)CNC(=[NH+]C)N2CC(=O)N(C(C)C)C(C)(C)C2)CC1 ZINC000261825452 1194241671 /nfs/dbraw/zinc/24/16/71/1194241671.db2.gz ISGPOPRBVLIPOR-KRWDZBQOSA-N 2 0 380.581 0.919 10 30 GCEERP CC[N@@H+]1CCCC[C@H]1CNC(=[NH+]C)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262821494 1197168504 /nfs/dbraw/zinc/16/85/04/1197168504.db2.gz WZXFKGIMVJLMHH-INIZCTEOSA-N 2 0 375.521 0.352 10 30 GCEERP 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 1201124581 /nfs/dbraw/zinc/12/45/81/1201124581.db2.gz GMTVDMKVDFXECI-ACMGWLRLSA-N 2 0 382.508 0.526 10 30 GCEERP C#CC[NH+]1CCC(C(=O)OCC(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000772134024 1202175369 /nfs/dbraw/zinc/17/53/69/1202175369.db2.gz QDKHXWRYWPLWIV-SFHVURJKSA-N 2 0 379.501 0.348 10 30 GCEERP C=C(C)C[NH+]1CCC(NC(=O)C(=O)N2CCC(C)([NH+]3CCOCC3)CC2)CC1 ZINC000636676990 1192257923 /nfs/dbraw/zinc/25/79/23/1192257923.db2.gz NTYOGBKMDACALC-UHFFFAOYSA-N 2 0 392.544 0.856 10 30 GCEERP C#CCNc1nc(N2CCC([NH+](C)C)CC2)nc(N2CCC([NH+](C)C)CC2)n1 ZINC000804347109 1201964479 /nfs/dbraw/zinc/96/44/79/1201964479.db2.gz GICHCGBAVQJDPO-UHFFFAOYSA-N 2 0 386.548 0.399 10 30 GCEERP CC[NH+]=C(NC[C@H](C)N1CC[NH+](C)CC1)N1CC(=O)N(C(C)C)C(C)(C)C1 ZINC000261782147 1193903089 /nfs/dbraw/zinc/90/30/89/1193903089.db2.gz FMEDQIIBPFAFNF-KRWDZBQOSA-N 2 0 380.581 0.919 10 30 GCEERP CC[NH+]=C(NCC[N@@H+]1CCCC[C@H]1C)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261834587 1194291213 /nfs/dbraw/zinc/29/12/13/1194291213.db2.gz VQPGERNWBRSVSM-MRXNPFEDSA-N 2 0 375.521 0.909 10 30 GCEERP CC[NH+]=C(NC[C@@H]1C[NH+]2CCN1CC2)N[C@@H]1CCN(c2ncccc2Cl)C1 ZINC000261942699 1195096714 /nfs/dbraw/zinc/09/67/14/1195096714.db2.gz DXBPIJIJWZKNCI-HZPDHXFCSA-N 2 0 391.951 0.869 10 30 GCEERP C=C(C)C[NH+]1CCC(NC(=O)N2CCN(C(=O)N3CC[NH2+]CC3)CC2)CC1 ZINC000529309131 1196913026 /nfs/dbraw/zinc/91/30/26/1196913026.db2.gz VAYJHVCAPDJCAH-UHFFFAOYSA-N 2 0 378.521 0.379 10 30 GCEERP CC(C)(C)OC(=O)N1CCN2C(NCCCC[NH+]3CCOCC3)=[NH+]C[C@@H]2C1 ZINC000305012482 1197039756 /nfs/dbraw/zinc/03/97/56/1197039756.db2.gz KWXWQEWOTKSTRT-MRXNPFEDSA-N 2 0 381.521 0.979 10 30 GCEERP C[NH+]=C(NC[C@@H]1C[NH+]2CCN1CC2)N[C@H]1CCN(c2c(F)cccc2F)C1 ZINC000261720733 1193782366 /nfs/dbraw/zinc/78/23/66/1193782366.db2.gz IIWGYBKPZKZWCB-LSDHHAIUSA-N 2 0 378.471 0.708 10 30 GCEERP C#CC[NH+]1CCC(C(=O)OCC(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000772134021 1202175083 /nfs/dbraw/zinc/17/50/83/1202175083.db2.gz QDKHXWRYWPLWIV-GOSISDBHSA-N 2 0 379.501 0.348 10 30 GCEERP C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)NC1C[C@H]2CCC[C@@H](C1)[N@H+]2C ZINC000261726159 1193793240 /nfs/dbraw/zinc/79/32/40/1193793240.db2.gz XNHJAIBMIOJONA-ALOPSCKCSA-N 2 0 385.578 0.838 10 30 GCEERP C(#CC[N@H+]1CCC[C@@H]1CN1CCOCC1)C[NH+]1CCC[C@@H]1CN1CCOCC1 ZINC000366952020 1195990480 /nfs/dbraw/zinc/99/04/80/1195990480.db2.gz NKFZLOHDWKVYHS-FGZHOGPDSA-N 2 0 390.572 0.583 10 30 GCEERP C[NH+]1CCC(CNC(=[NH2+])NCCCN2CCOCC2)(N2CCCCC2)CC1 ZINC000304783887 1197026022 /nfs/dbraw/zinc/02/60/22/1197026022.db2.gz HJMZBZKWYZXHRV-UHFFFAOYSA-N 2 0 380.581 0.563 10 30 GCEERP CC[NH+]1CCC(CCNC(=[NH+]C)N2CCN(c3nccn(C)c3=O)CC2)CC1 ZINC000262789112 1197163321 /nfs/dbraw/zinc/16/33/21/1197163321.db2.gz NMQYRWSJHXQNQJ-UHFFFAOYSA-N 2 0 389.548 0.600 10 30 GCEERP C[NH+]=C(NC[C@]1(N(C)C)CCSC1)N[C@@H]1CCCN(c2cnn(C)c2)C1 ZINC000262825513 1197168949 /nfs/dbraw/zinc/16/89/49/1197168949.db2.gz YDURALRJHVNFAI-CRAIPNDOSA-N 2 0 379.578 0.991 10 30 GCEERP C=CC[NH+]1CCC(NC(=O)C(=O)N2CCN(c3cc[nH+]cc3OC)CC2)CC1 ZINC000583582097 1186892121 /nfs/dbraw/zinc/89/21/21/1186892121.db2.gz UIJJWEFUCQPHTH-UHFFFAOYSA-N 2 0 387.484 0.505 10 30 GCEERP C[NH+]=C(NCC1(N2CCCCC2)CC[NH+](C)CC1)N1CCN(C(C)=O)CC1 ZINC000262776333 1187117830 /nfs/dbraw/zinc/11/78/30/1187117830.db2.gz JINSRXDIBNUKJM-UHFFFAOYSA-N 2 0 378.565 0.676 10 30 GCEERP C=CC[C@@]1(C(=O)N(C)C2CCN(CC(=O)N3CCN(C)CC3)CC2)CCC[NH2+]1 ZINC000662790449 1190030122 /nfs/dbraw/zinc/03/01/22/1190030122.db2.gz KFJMEFRWPNEEFW-NRFANRHFSA-N 3 0 391.560 0.382 10 30 GCEERP C[NH+]=C(NCC[N@@H+]1CCCC[C@@H]1C)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261735363 1193833974 /nfs/dbraw/zinc/83/39/74/1193833974.db2.gz JXTPIFDFBGEXTM-LIRRHRJNSA-N 2 0 378.521 0.746 10 30 GCEERP CC[NH+]=C(NC[C@@H](C)N1CC[NH+](C)CC1)N1CC(=O)N(C(C)C)C(C)(C)C1 ZINC000261782150 1193902958 /nfs/dbraw/zinc/90/29/58/1193902958.db2.gz FMEDQIIBPFAFNF-QGZVFWFLSA-N 2 0 380.581 0.919 10 30 GCEERP C[NH+]=C(NC[C@@H]1C[NH+]2CCN1CC2)N[C@H]1CCN(c2ncccc2Cl)C1 ZINC000261962882 1195272968 /nfs/dbraw/zinc/27/29/68/1195272968.db2.gz KQWDUIDPRDSVER-LSDHHAIUSA-N 2 0 377.924 0.479 10 30 GCEERP CC(C)(C)OC(=O)N1CCN2C(NCCCC[NH+]3CCOCC3)=[NH+]C[C@H]2C1 ZINC000305012477 1197039531 /nfs/dbraw/zinc/03/95/31/1197039531.db2.gz KWXWQEWOTKSTRT-INIZCTEOSA-N 2 0 381.521 0.979 10 30 GCEERP CC[NH+]=C(NC[C@H]1CCCC[N@@H+]1CC)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262753014 1197154070 /nfs/dbraw/zinc/15/40/70/1197154070.db2.gz CLFBBPTWUBGRSG-QGZVFWFLSA-N 2 0 389.548 0.742 10 30 GCEERP C#CC[NH+]1CCC(NC(=O)NC2C[C@H]3CC[C@@H](C2)[N@H+]3CC(=O)N(C)C)CC1 ZINC000922449922 1199791324 /nfs/dbraw/zinc/79/13/24/1199791324.db2.gz QQTGWVQJGAVPBA-AYHJJNSGSA-N 2 0 375.517 0.467 10 30 GCEERP C#CC[NH+]1CCC(NC(=O)NCC2(N3CCOCC3)CC[NH+](C)CC2)CC1 ZINC000922874016 1199887007 /nfs/dbraw/zinc/88/70/07/1199887007.db2.gz ZKZOSHCGUNWBAA-UHFFFAOYSA-N 2 0 377.533 0.180 10 30 GCEERP C#CCN1CCC[C@@H](NC(=O)[C@H]2CC[C@@H](C(=O)N[C@H]3CCCN(CC#C)C3)C2)C1 ZINC000923555022 1201114312 /nfs/dbraw/zinc/11/43/12/1201114312.db2.gz MHQQTLMQEXZLGT-UJOPUZHASA-N 2 0 398.551 0.830 10 30 GCEERP C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC(C[NH+](CC)CC)CC2)c1=O ZINC000738070063 1201733821 /nfs/dbraw/zinc/73/38/21/1201733821.db2.gz AJMHBNNFTGYYDW-UHFFFAOYSA-N 2 0 391.516 0.555 10 30 GCEERP