smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1nccc1C=c1sc(=C(C#N)C(=O)NCCN2CCOCC2)n(C2CCN(C)CC2)c1=O ZINC000517990615 1067047441 /nfs/dbraw/zinc/04/74/41/1067047441.db2.gz JIYKDDBAKMEBED-UHFFFAOYSA-N 0 3 485.614 -1.139 20 30 JAEDHN Cn1cc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C3CCN(C)CC3)c2=O)cn1 ZINC000920398068 1067087950 /nfs/dbraw/zinc/08/79/50/1067087950.db2.gz BQNZGRRZSZHMTD-UHFFFAOYSA-N 0 3 485.614 -1.139 20 30 JAEDHN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)N3C[C@@H](F)[C@@H](N)C3)=CCS[C@H]12)c1csc(N)n1 ZINC001157545044 1067284675 /nfs/dbraw/zinc/28/46/75/1067284675.db2.gz MKEBXGJAYBDHDB-SFTJRLKNSA-N 0 3 469.524 -1.133 20 30 JAEDHN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)N(C)C[C@@H]3CNCCO3)=CCS[C@H]12)c1csc(N)n1 ZINC001157720281 1067284980 /nfs/dbraw/zinc/28/49/80/1067284980.db2.gz FADFQLWGIJQBNA-IQHPYMONSA-N 0 3 495.587 -1.194 20 30 JAEDHN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)N(C)C[C@H]3CNCCO3)=CCS[C@H]12)c1csc(N)n1 ZINC001157720282 1067284783 /nfs/dbraw/zinc/28/47/83/1067284783.db2.gz FADFQLWGIJQBNA-XDCUJIKTSA-N 0 3 495.587 -1.194 20 30 JAEDHN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CCCn3nnc(COCC(=O)N4CCCC4)c3C2)C1 ZINC001158630447 1067287183 /nfs/dbraw/zinc/28/71/83/1067287183.db2.gz PTKGWZQNUYYSOC-CABCVRRESA-N 0 3 470.552 -1.144 20 30 JAEDHN C[C@H](N)C(=O)N[C@H](CCC(=O)N1CCOC[C@@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1)C(N)=O ZINC001158941018 1067291500 /nfs/dbraw/zinc/29/15/00/1067291500.db2.gz DQTBAURSXJVBSO-HOSQHVHZSA-N 0 3 486.529 -1.383 20 30 JAEDHN C[C@H](N)C(=O)N[C@H](CCC(=O)N1CCOC[C@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1)C(N)=O ZINC001158941019 1067291959 /nfs/dbraw/zinc/29/19/59/1067291959.db2.gz DQTBAURSXJVBSO-TUVUNVSASA-N 0 3 486.529 -1.383 20 30 JAEDHN C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCOC[C@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158941857 1067291720 /nfs/dbraw/zinc/29/17/20/1067291720.db2.gz NBEQHRWENAFBFF-ICSGCJEQSA-N 0 3 472.502 -1.774 20 30 JAEDHN C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCOC[C@@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158941861 1067291576 /nfs/dbraw/zinc/29/15/76/1067291576.db2.gz NBEQHRWENAFBFF-JKXTWKSPSA-N 0 3 472.502 -1.774 20 30 JAEDHN Cn1nc(C(=O)N2CCN(C)CC2)c2c1CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)CC2 ZINC001159076842 1067293848 /nfs/dbraw/zinc/29/38/48/1067293848.db2.gz YSRPPXHUWMSWGZ-HIFRSBDPSA-N 0 3 454.553 -1.601 20 30 JAEDHN CN1CC[C@]2(CN(S(C)(=O)=O)CC23CCN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)CN2)CC3)C1=O ZINC001159189679 1067295972 /nfs/dbraw/zinc/29/59/72/1067295972.db2.gz FVXUYRAVNLWMDR-VCBZYWHSSA-N 0 3 492.620 -1.574 20 30 JAEDHN CN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)CN2)CC3)C1=O ZINC001159189681 1067295860 /nfs/dbraw/zinc/29/58/60/1067295860.db2.gz FVXUYRAVNLWMDR-ZRGWGRIASA-N 0 3 492.620 -1.574 20 30 JAEDHN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@@H]3C(=O)N2CCOCC2)C1 ZINC001159457444 1067300867 /nfs/dbraw/zinc/30/08/67/1067300867.db2.gz HIHSTXXVKHRQHT-DGADGQDISA-N 0 3 479.577 -2.186 20 30 JAEDHN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@H]3C(=O)N2CCOCC2)C1 ZINC001159457445 1067301313 /nfs/dbraw/zinc/30/13/13/1067301313.db2.gz HIHSTXXVKHRQHT-DGXTUMSLSA-N 0 3 479.577 -2.186 20 30 JAEDHN Cn1cnc2c1[C@H](COCCN1CCOCC1)CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)C2 ZINC001159530237 1067303337 /nfs/dbraw/zinc/30/33/37/1067303337.db2.gz SXMQDYIDECFEIS-BBWFWOEESA-N 0 3 471.580 -1.099 20 30 JAEDHN Cn1cnc2c1[C@@H](COCCN1CCOCC1)CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)C2 ZINC001159530238 1067303829 /nfs/dbraw/zinc/30/38/29/1067303829.db2.gz SXMQDYIDECFEIS-ZACQAIPSSA-N 0 3 471.580 -1.099 20 30 JAEDHN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2C[C@H]3C[C@H]4[C@@](CN(Cc5ccncc5)S4(=O)=O)(C2)O3)C1 ZINC001159600134 1067304789 /nfs/dbraw/zinc/30/47/89/1067304789.db2.gz RJVBFPWVLWPAON-GJGATLCTSA-N 0 3 486.572 -1.328 20 30 JAEDHN CC(=O)N1CC(=O)N(c2cccnc2)C[C@]12CCN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)C2 ZINC001159652924 1067306074 /nfs/dbraw/zinc/30/60/74/1067306074.db2.gz MXAHILWSIPRWJI-FUHIMQAGSA-N 0 3 465.532 -1.046 20 30 JAEDHN CC(=O)N1CC(=O)N(c2cccnc2)C[C@@]12CCN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)C2 ZINC001159652925 1067306623 /nfs/dbraw/zinc/30/66/23/1067306623.db2.gz MXAHILWSIPRWJI-UWVAXJGDSA-N 0 3 465.532 -1.046 20 30 JAEDHN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CCO[C@H]3[C@H]2CC[C@H]3CNC(=O)c2ccnnc2)C1 ZINC001159711256 1067307326 /nfs/dbraw/zinc/30/73/26/1067307326.db2.gz MZKVCUVCKSTVEH-BMQFZULRSA-N 0 3 453.521 -1.081 20 30 JAEDHN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CCO[C@@H]3[C@@H](CNC(=O)c4ccnnc4)CC[C@@H]32)C1 ZINC001159711259 1067307703 /nfs/dbraw/zinc/30/77/03/1067307703.db2.gz MZKVCUVCKSTVEH-FMPTWSOUSA-N 0 3 453.521 -1.081 20 30 JAEDHN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CCO[C@@H]3[C@H](CNC(=O)c4ccnnc4)CC[C@@H]32)C1 ZINC001159711261 1067307673 /nfs/dbraw/zinc/30/76/73/1067307673.db2.gz MZKVCUVCKSTVEH-PYIOCPRISA-N 0 3 453.521 -1.081 20 30 JAEDHN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CCO[C@@H]3[C@@H](CNC(=O)c4ccnnc4)CC[C@H]32)C1 ZINC001159711263 1067307410 /nfs/dbraw/zinc/30/74/10/1067307410.db2.gz MZKVCUVCKSTVEH-USACIQFYSA-N 0 3 453.521 -1.081 20 30 JAEDHN Cn1cc(C(=O)NC[C@H]2OC[C@@H]3CN(C(=O)[C@@H]4C[C@@H](OS(C)(=O)=O)CN4)CC[C@@H]32)cn1 ZINC001160083591 1067311905 /nfs/dbraw/zinc/31/19/05/1067311905.db2.gz AXQPLJKMUDHVRC-BQJWPVKWSA-N 0 3 455.537 -1.280 20 30 JAEDHN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2Cc3nccn3C[C@@H](CNC(=O)c3ccnnc3)C2)C1 ZINC001160344032 1067315144 /nfs/dbraw/zinc/31/51/44/1067315144.db2.gz PEYKWYRSLJILDL-BMFZPTHFSA-N 0 3 463.520 -1.232 20 30 JAEDHN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2Cc3nccn3C[C@H](CNC(=O)c3ccnnc3)C2)C1 ZINC001160344033 1067315662 /nfs/dbraw/zinc/31/56/62/1067315662.db2.gz PEYKWYRSLJILDL-IMJJTQAJSA-N 0 3 463.520 -1.232 20 30 JAEDHN CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N1CCN(c2nccnc2C#N)CC1)C(=O)CF ZINC001160636522 1067320366 /nfs/dbraw/zinc/32/03/66/1067320366.db2.gz JCRCMDYDQMMRFP-DOXZYTNZSA-N 0 3 490.540 -1.102 20 30 JAEDHN N#Cc1ccccc1C1(C(=O)n2c3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3N)c(=O)nc2N)CC1 ZINC001183293297 1067186624 /nfs/dbraw/zinc/18/66/24/1067186624.db2.gz JVGMYZNDJTWGKF-HOPMXRPOSA-N 0 3 451.443 -1.003 20 30 JAEDHN C=C(CC(=O)OCCCC)C(=O)n1c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2N)c(=O)nc1N ZINC001184312755 1067192710 /nfs/dbraw/zinc/19/27/10/1067192710.db2.gz ZCDUBIXEBBPGMQ-JZUNMBGUSA-N 0 3 450.452 -1.317 20 30 JAEDHN C=C[C@@H]1C[C@]1(N)C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@H](N)C(C)C)c(=O)nc1N ZINC001220122202 1067350398 /nfs/dbraw/zinc/35/03/98/1067350398.db2.gz DIRNIUROSTWPGI-TXTZDMIGSA-N 0 3 463.495 -1.420 20 30 JAEDHN C=C[C@@H]1C[C@]1(N)C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@@H](N)C(C)C)c(=O)nc1N ZINC001220122203 1067350763 /nfs/dbraw/zinc/35/07/63/1067350763.db2.gz DIRNIUROSTWPGI-UOZDFWDJSA-N 0 3 463.495 -1.420 20 30 JAEDHN CCOC(=O)[C@H](NC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)[C@@H](O)c1ccc(S(C)(=O)=O)cc1 ZINC001220283979 1067353057 /nfs/dbraw/zinc/35/30/57/1067353057.db2.gz ATOJXNLSNQVJTE-BVUBDWEXSA-N 0 3 478.545 -1.122 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@@H]1C[C@@H](F)CCN1)C(=O)OCC ZINC001221231925 1067358793 /nfs/dbraw/zinc/35/87/93/1067358793.db2.gz CXOZXDAGQZFLPL-AJNGGQMLSA-N 0 3 492.570 -1.002 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@@H](N)CC(F)F)C(=O)OCC ZINC001221231943 1067358670 /nfs/dbraw/zinc/35/86/70/1067358670.db2.gz DCXQNCBILJSNEW-SRVKXCTJSA-N 0 3 484.522 -1.109 20 30 JAEDHN C=C[C@@H]1C[C@]1(N)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)OCC)C(=O)OCC ZINC001221231980 1067358856 /nfs/dbraw/zinc/35/88/56/1067358856.db2.gz DOWZYBICGMHFCI-LPWZSFRNSA-N 0 3 472.564 -1.188 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)C(N)C(F)(F)F)C(=O)OCC ZINC001221232025 1067358820 /nfs/dbraw/zinc/35/88/20/1067358820.db2.gz FNVWQHDRPCZALF-KWBADKCTSA-N 0 3 488.485 -1.202 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)C(N)C(F)(F)F)C(=O)OCC ZINC001221232029 1067358621 /nfs/dbraw/zinc/35/86/21/1067358621.db2.gz FNVWQHDRPCZALF-OUJBWJOFSA-N 0 3 488.485 -1.202 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)C[C@H]1CNCCO1)C(=O)OCC ZINC001221232360 1067359057 /nfs/dbraw/zinc/35/90/57/1067359057.db2.gz JIWPHWMOAFFNQG-KKUMJFAQSA-N 0 3 490.579 -1.713 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@H](CN)OC)C(=O)OCC ZINC001221232848 1067359191 /nfs/dbraw/zinc/35/91/91/1067359191.db2.gz NRFJYGVPPMOAEZ-AVGNSLFASA-N 0 3 464.541 -2.118 20 30 JAEDHN C#CC[C@H](N)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)OCC)C(=O)OCC ZINC001221232934 1067359731 /nfs/dbraw/zinc/35/97/31/1067359731.db2.gz PFMBMTCAAYANNU-IHRRRGAJSA-N 0 3 458.537 -1.741 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)C1(N)CC(F)C1)C(=O)OCC ZINC001221233217 1067360176 /nfs/dbraw/zinc/36/01/76/1067360176.db2.gz UKTMGOIZZJXTQU-AKGDUJLNSA-N 0 3 478.543 -1.262 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@@H]1CNCCN1C)C(=O)OCC ZINC001221233227 1067360053 /nfs/dbraw/zinc/36/00/53/1067360053.db2.gz VDCKPDSSODHQHP-KKUMJFAQSA-N 0 3 489.595 -2.188 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@H]1CNCCN1C)C(=O)OCC ZINC001221233228 1067360201 /nfs/dbraw/zinc/36/02/01/1067360201.db2.gz VDCKPDSSODHQHP-SOUVJXGZSA-N 0 3 489.595 -2.188 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@@H]1CNC[C@@H](F)C1)C(=O)OCC ZINC001221233240 1067360022 /nfs/dbraw/zinc/36/00/22/1067360022.db2.gz VQFCGWDKEMRQMW-AJNGGQMLSA-N 0 3 492.570 -1.144 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@H]1CNC[C@H](F)C1)C(=O)OCC ZINC001221233241 1067360127 /nfs/dbraw/zinc/36/01/27/1067360127.db2.gz VQFCGWDKEMRQMW-KBXIAJHMSA-N 0 3 492.570 -1.144 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@H]1CNC[C@@H](F)C1)C(=O)OCC ZINC001221233242 1067360305 /nfs/dbraw/zinc/36/03/05/1067360305.db2.gz VQFCGWDKEMRQMW-QPSCCSFWSA-N 0 3 492.570 -1.144 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@@H]1CNC[C@H](F)C1)C(=O)OCC ZINC001221233243 1067360107 /nfs/dbraw/zinc/36/01/07/1067360107.db2.gz VQFCGWDKEMRQMW-XGUBFFRZSA-N 0 3 492.570 -1.144 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([N-]S(=O)(=O)[C@H]1CC[NH2+]C1)C(=O)OCC ZINC001238875484 1067370660 /nfs/dbraw/zinc/37/06/60/1067370660.db2.gz GWDBJRKWLJYMGP-IHRRRGAJSA-N 0 3 496.608 -1.927 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([N-]S(=O)(=O)[C@@H]1CC[NH2+]C1)C(=O)OCC ZINC001238875534 1067370449 /nfs/dbraw/zinc/37/04/49/1067370449.db2.gz GWDBJRKWLJYMGP-RDBSUJKOSA-N 0 3 496.608 -1.927 20 30 JAEDHN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC1C[C@@H]2COC[C@H](C1)N2)C(=O)OCC ZINC001246447355 1067372715 /nfs/dbraw/zinc/37/27/15/1067372715.db2.gz HDUPVOMSORLWHY-QHEDDYRISA-N 0 3 488.607 -1.099 20 30 JAEDHN C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN(C)CCOC)CC1 ZINC001286481792 1067390624 /nfs/dbraw/zinc/39/06/24/1067390624.db2.gz XODUKXIOUFBIEW-GOSISDBHSA-N 0 3 469.612 -1.056 20 30 JAEDHN C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCN(C)CCOC)CC1 ZINC001286481795 1067390563 /nfs/dbraw/zinc/39/05/63/1067390563.db2.gz XODUKXIOUFBIEW-SFHVURJKSA-N 0 3 469.612 -1.056 20 30 JAEDHN C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC001286778812 1067390372 /nfs/dbraw/zinc/39/03/72/1067390372.db2.gz FGZTUJBWGXHSFY-INIZCTEOSA-N 0 3 482.611 -1.065 20 30 JAEDHN C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC001286778813 1067390479 /nfs/dbraw/zinc/39/04/79/1067390479.db2.gz FGZTUJBWGXHSFY-MRXNPFEDSA-N 0 3 482.611 -1.065 20 30 JAEDHN C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001540862799 1067502668 /nfs/dbraw/zinc/50/26/68/1067502668.db2.gz JNDKFGVELYUADR-CVEARBPZSA-N 0 3 482.611 -1.067 20 30 JAEDHN C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001540862800 1067502604 /nfs/dbraw/zinc/50/26/04/1067502604.db2.gz JNDKFGVELYUADR-HOTGVXAUSA-N 0 3 482.611 -1.067 20 30 JAEDHN C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC001540862801 1067502799 /nfs/dbraw/zinc/50/27/99/1067502799.db2.gz JNDKFGVELYUADR-HZPDHXFCSA-N 0 3 482.611 -1.067 20 30 JAEDHN C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC001540862802 1067502731 /nfs/dbraw/zinc/50/27/31/1067502731.db2.gz JNDKFGVELYUADR-JKSUJKDBSA-N 0 3 482.611 -1.067 20 30 JAEDHN