smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CCCNC(=O)CC[C@@H]3N=C4c5ccccc5NC(=S)N4C3=O)CC2)cc1 ZINC000002965544 552235810 /nfs/dbraw/zinc/23/58/10/552235810.db2.gz GBJKWEULENFOFL-QHCPKHFHSA-N 1 2 520.659 2.472 50 10 KECALO COc1ccc(N2CC[NH+](CCCNC(=O)CC[C@H]3N=C4c5ccccc5NC(=S)N4C3=O)CC2)cc1 ZINC000002965546 552235795 /nfs/dbraw/zinc/23/57/95/552235795.db2.gz GBJKWEULENFOFL-HSZRJFAPSA-N 1 2 520.659 2.472 50 10 KECALO CCOC(=O)N1CCC(Nc2nc(N3CCN(c4ccc(OC)cc4)CC3)nc(N3CCOCC3)[nH+]2)CC1 ZINC000009490055 553273559 /nfs/dbraw/zinc/27/35/59/553273559.db2.gz AUJSCNFCKSKQBQ-UHFFFAOYSA-N 1 2 526.642 2.076 50 10 KECALO CCOC(=O)N1CCC(Nc2nc(N3CCOCC3)nc(N3CCN(c4ccc(OC)cc4)CC3)[nH+]2)CC1 ZINC000009490055 553273557 /nfs/dbraw/zinc/27/35/57/553273557.db2.gz AUJSCNFCKSKQBQ-UHFFFAOYSA-N 1 2 526.642 2.076 50 10 KECALO CCOCCCN1C(=O)/C(=C/c2c(NCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000020065484 553675497 /nfs/dbraw/zinc/67/54/97/553675497.db2.gz FYXQIDXXVFODNT-VLGSPTGOSA-N 1 2 503.650 2.066 50 10 KECALO CCOc1ccc(N2C(=O)NC(=O)C(=CNC[C@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)C2=O)cc1 ZINC000020112298 553694292 /nfs/dbraw/zinc/69/42/92/553694292.db2.gz GKQKZFRPUXBSMR-GQEMFKIVSA-N 1 2 508.531 2.108 50 10 biogenic KECALO CCOc1ccc(N2C(=O)NC(=O)C(=CNC[C@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)C2=O)cc1 ZINC000020112298 553694290 /nfs/dbraw/zinc/69/42/90/553694290.db2.gz GKQKZFRPUXBSMR-GQEMFKIVSA-N 1 2 508.531 2.108 50 10 biogenic KECALO CCOc1ccc(N2C(=O)NC(=O)C(=CNC[C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)C2=O)cc1 ZINC000020112300 553694229 /nfs/dbraw/zinc/69/42/29/553694229.db2.gz GKQKZFRPUXBSMR-TVNWYLLRSA-N 1 2 508.531 2.108 50 10 biogenic KECALO CCOc1ccc(N2C(=O)NC(=O)C(=CNC[C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)C2=O)cc1 ZINC000020112300 553694228 /nfs/dbraw/zinc/69/42/28/553694228.db2.gz GKQKZFRPUXBSMR-TVNWYLLRSA-N 1 2 508.531 2.108 50 10 biogenic KECALO CCOc1ccccc1N1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000020411196 553646323 /nfs/dbraw/zinc/64/63/23/553646323.db2.gz PGLHXFXJQPUQPY-QIPRVMPFSA-N 1 2 508.531 2.108 50 10 biogenic KECALO CCOc1ccccc1N1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000020411196 553646321 /nfs/dbraw/zinc/64/63/21/553646321.db2.gz PGLHXFXJQPUQPY-QIPRVMPFSA-N 1 2 508.531 2.108 50 10 biogenic KECALO CCOc1ccccc1N1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000020411200 553646367 /nfs/dbraw/zinc/64/63/67/553646367.db2.gz PGLHXFXJQPUQPY-FXFXYLOPSA-N 1 2 508.531 2.108 50 10 biogenic KECALO CCOc1ccccc1N1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000020411200 553646365 /nfs/dbraw/zinc/64/63/65/553646365.db2.gz PGLHXFXJQPUQPY-FXFXYLOPSA-N 1 2 508.531 2.108 50 10 biogenic KECALO COc1ccc(N2CCN(C(=O)Nc3snnc3C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)cc1 ZINC000025183990 553805852 /nfs/dbraw/zinc/80/58/52/553805852.db2.gz ZTWPFAREAKPSCE-UHFFFAOYSA-N 1 2 508.608 2.258 50 10 KECALO CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNCC[NH+]1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000029748057 553849562 /nfs/dbraw/zinc/84/95/62/553849562.db2.gz ADSVAPJSHCYCTI-NKFKGCMQSA-N 1 2 573.720 2.464 50 10 KECALO O=C(NC[C@@]1([NH+]2CCOCC2)CCSC1)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000032915036 553876416 /nfs/dbraw/zinc/87/64/16/553876416.db2.gz MBOGXINLTZAJLM-QFIPXVFZSA-N 1 2 522.605 2.039 50 10 KECALO O=C(NC[C@]1([NH+]2CCOCC2)CCSC1)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000032915039 553876522 /nfs/dbraw/zinc/87/65/22/553876522.db2.gz MBOGXINLTZAJLM-JOCHJYFZSA-N 1 2 522.605 2.039 50 10 KECALO COc1ccc(N2CC[NH+](Cc3cc(=O)[nH]c(N4CCN(C(=O)CCc5ccccc5)CC4)n3)CC2)cc1 ZINC000035926448 554099627 /nfs/dbraw/zinc/09/96/27/554099627.db2.gz PIFQUXYBXXRVGW-UHFFFAOYSA-N 1 2 516.646 2.382 50 10 KECALO COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)noc4/C=C/[NH+](C)C)CC3)CC2)cc1 ZINC000049539835 554323410 /nfs/dbraw/zinc/32/34/10/554323410.db2.gz TWKJNAWVNZOIOF-VAWYXSNFSA-N 1 2 517.652 2.273 50 10 KECALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)c3ccco3)CC2)cc1 ZINC000056946075 554351373 /nfs/dbraw/zinc/35/13/73/554351373.db2.gz RGJDHAXABFGDHM-QFIPXVFZSA-N 1 2 506.559 2.313 50 10 KECALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)c3ccco3)CC2)cc1 ZINC000056946076 554351457 /nfs/dbraw/zinc/35/14/57/554351457.db2.gz RGJDHAXABFGDHM-JOCHJYFZSA-N 1 2 506.559 2.313 50 10 KECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccc(Br)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000070672564 553602409 /nfs/dbraw/zinc/60/24/09/553602409.db2.gz QYCQCPKTAMEYSR-KGZWWPETSA-N 1 2 543.374 2.472 50 10 biogenic KECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccc(Br)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000070672564 553602407 /nfs/dbraw/zinc/60/24/07/553602407.db2.gz QYCQCPKTAMEYSR-KGZWWPETSA-N 1 2 543.374 2.472 50 10 biogenic KECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccc(Br)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000070672567 553602478 /nfs/dbraw/zinc/60/24/78/553602478.db2.gz QYCQCPKTAMEYSR-BRVCPTFNSA-N 1 2 543.374 2.472 50 10 biogenic KECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccc(Br)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000070672567 553602476 /nfs/dbraw/zinc/60/24/76/553602476.db2.gz QYCQCPKTAMEYSR-BRVCPTFNSA-N 1 2 543.374 2.472 50 10 biogenic KECALO COc1c(O)c(C[NH+]2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079192263 553668317 /nfs/dbraw/zinc/66/83/17/553668317.db2.gz KKTNUFPLDSDJOK-DRRFCDCWSA-N 1 2 627.090 2.360 50 10 biogenic KECALO COc1c(O)c(CN2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079192263 553668314 /nfs/dbraw/zinc/66/83/14/553668314.db2.gz KKTNUFPLDSDJOK-DRRFCDCWSA-N 1 2 627.090 2.360 50 10 biogenic KECALO COc1c(O)c(C[NH+]2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079192267 553668427 /nfs/dbraw/zinc/66/84/27/553668427.db2.gz KKTNUFPLDSDJOK-HYEHNNCJSA-N 1 2 627.090 2.360 50 10 biogenic KECALO COc1c(O)c(CN2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079192267 553668424 /nfs/dbraw/zinc/66/84/24/553668424.db2.gz KKTNUFPLDSDJOK-HYEHNNCJSA-N 1 2 627.090 2.360 50 10 biogenic KECALO COc1ccc(CC(=O)N2CC[NH+](CCNC=C3C(=O)N(c4ccc([N+](=O)[O-])cc4)N=C3C)CC2)cc1OC ZINC000100306559 554294885 /nfs/dbraw/zinc/29/48/85/554294885.db2.gz IYLWIWZDJXCODT-PTGBLXJZSA-N 1 2 536.589 2.195 50 10 KECALO COc1cc(C(=O)N2CC[NH+](CCNC=C3C(=O)N(c4ccc([N+](=O)[O-])cc4)N=C3C)CC2)cc(OC)c1OC ZINC000100317094 554303384 /nfs/dbraw/zinc/30/33/84/554303384.db2.gz JHMZRRFVYOFOGL-OQKWZONESA-N 1 2 552.588 2.275 50 10 KECALO CCOc1ccccc1N1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000100754262 554466790 /nfs/dbraw/zinc/46/67/90/554466790.db2.gz PGLHXFXJQPUQPY-XSVZSIDJSA-N 1 2 508.531 2.108 50 10 biogenic KECALO CCOc1ccccc1N1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000100754262 554466789 /nfs/dbraw/zinc/46/67/89/554466789.db2.gz PGLHXFXJQPUQPY-XSVZSIDJSA-N 1 2 508.531 2.108 50 10 biogenic KECALO CCOc1ccccc1N1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000100754264 554466751 /nfs/dbraw/zinc/46/67/51/554466751.db2.gz PGLHXFXJQPUQPY-XOQYZJNISA-N 1 2 508.531 2.108 50 10 biogenic KECALO CCOc1ccccc1N1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000100754264 554466747 /nfs/dbraw/zinc/46/67/47/554466747.db2.gz PGLHXFXJQPUQPY-XOQYZJNISA-N 1 2 508.531 2.108 50 10 biogenic KECALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3cc4c(cc3Br)CCN4C(C)=O)CC2)cc1 ZINC000102839746 555081036 /nfs/dbraw/zinc/08/10/36/555081036.db2.gz IJEKYHBFOSTELW-UHFFFAOYSA-N 1 2 537.480 2.467 50 10 KECALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)c2)CC1 ZINC000102911566 555142935 /nfs/dbraw/zinc/14/29/35/555142935.db2.gz KPJYNGPVYGDJQY-UHFFFAOYSA-N 1 2 547.589 2.194 50 10 KECALO COc1c(O)c(CN2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622074 1066355406 /nfs/dbraw/zinc/35/54/06/1066355406.db2.gz KKTNUFPLDSDJOK-BNKUBBHSSA-N 1 2 627.090 2.360 50 10 KECALO COc1c(O)c(CN2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622077 1066355321 /nfs/dbraw/zinc/35/53/21/1066355321.db2.gz KKTNUFPLDSDJOK-POVCMSBFSA-N 1 2 627.090 2.360 50 10 KECALO O=[N+]([O-])C(Br)(Br)[N+](=O)[N-]c1nonc1N[N+](=O)C(Br)(Br)[N+](=O)[O-] ZINC000225423142 1066355073 /nfs/dbraw/zinc/35/50/73/1066355073.db2.gz LYFJLUJNZXVFDD-UHFFFAOYSA-N 1 2 593.725 2.396 50 10 KECALO COC(=O)C[C@@H](c1cnn2cccnc12)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253412025 572287668 /nfs/dbraw/zinc/28/76/68/572287668.db2.gz PRHPVWMMRAJJHE-NRFANRHFSA-N 1 2 519.558 2.414 50 10 KECALO COC(=O)C[C@H](c1cnn2cccnc12)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253412026 572287631 /nfs/dbraw/zinc/28/76/31/572287631.db2.gz PRHPVWMMRAJJHE-OAQYLSRUSA-N 1 2 519.558 2.414 50 10 KECALO O=c1c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(C[NH+]3CCCCC3)c([O-])c(C[NH+]3CCCCC3)c(O)c12 ZINC000253499751 572293940 /nfs/dbraw/zinc/29/39/40/572293940.db2.gz ZKPRSFXPAYNIJS-QMZIYNLUSA-N 1 2 626.703 2.022 50 10 KECALO O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(C[NH+]3CCCCC3)c([O-])c(C[NH+]3CCCCC3)c(O)c12 ZINC000253499752 572293890 /nfs/dbraw/zinc/29/38/90/572293890.db2.gz ZKPRSFXPAYNIJS-RKFLPCAWSA-N 1 2 626.703 2.022 50 10 KECALO Cn1cnc(S(=O)(=O)N2CCC[N@@H+](Cc3cccc(F)c3O)CCNC(=O)C[C@@H]2c2ccccc2)c1 ZINC000257182788 1066217466 /nfs/dbraw/zinc/21/74/66/1066217466.db2.gz GWEFKXHXYLAFAI-JOCHJYFZSA-N 1 2 515.611 2.409 50 10 KECALO Cn1cnc(S(=O)(=O)N2CCC[N@H+](Cc3cccc(F)c3O)CCNC(=O)C[C@@H]2c2ccccc2)c1 ZINC000257182788 1066217459 /nfs/dbraw/zinc/21/74/59/1066217459.db2.gz GWEFKXHXYLAFAI-JOCHJYFZSA-N 1 2 515.611 2.409 50 10 KECALO Cn1cnc(S(=O)(=O)N2CCC[N@@H+](Cc3cccc(F)c3O)CCNC(=O)C[C@H]2c2ccccc2)c1 ZINC000257182791 1066217525 /nfs/dbraw/zinc/21/75/25/1066217525.db2.gz GWEFKXHXYLAFAI-QFIPXVFZSA-N 1 2 515.611 2.409 50 10 KECALO Cn1cnc(S(=O)(=O)N2CCC[N@H+](Cc3cccc(F)c3O)CCNC(=O)C[C@H]2c2ccccc2)c1 ZINC000257182791 1066217520 /nfs/dbraw/zinc/21/75/20/1066217520.db2.gz GWEFKXHXYLAFAI-QFIPXVFZSA-N 1 2 515.611 2.409 50 10 KECALO