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[N@H+]1CCC[C@@H](NC(=O)Cc2ccc(S(=O)(=O)NCC=C)s2)C1 ZINC000923595155 639637832 /nfs/dbraw/zinc/63/78/32/639637832.db2.gz HGRQYKBOXVRCCN-CQSZACIVSA-N 1 1 381.523 0.969 10 30 GCEEMO C#CC[N@@H+]1CCC[C@@H](NC(=O)Cc2ccc(S(=O)(=O)NCC=C)s2)C1 ZINC000923595155 639637833 /nfs/dbraw/zinc/63/78/33/639637833.db2.gz HGRQYKBOXVRCCN-CQSZACIVSA-N 1 1 381.523 0.969 10 30 GCEEMO C#CC[NH+]1CCC(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1 ZINC000921440104 639946817 /nfs/dbraw/zinc/94/68/17/639946817.db2.gz RQHILAICWSSCHS-UHFFFAOYSA-N 1 1 385.511 0.313 10 30 GCEEMO C#CC[NH+]1CCC(NS(=O)(=O)c2ccc(S(=O)(=O)NC)c(C)c2)CC1 ZINC000921438089 639947012 /nfs/dbraw/zinc/94/70/12/639947012.db2.gz PVQDDEKMPLTHAK-UHFFFAOYSA-N 1 1 385.511 0.279 10 30 GCEEMO C=CCn1c([C@H]2COCCO2)nnc1N1CC[NH+](CCOCCOC)CC1 ZINC000652564690 1192246150 /nfs/dbraw/zinc/24/61/50/1192246150.db2.gz GMXQIHUYKZDZOI-MRXNPFEDSA-N 1 1 381.477 0.337 10 30 GCEEMO C#CCn1ccc(CN(CCOC)C(=O)NC[C@@H]2C[N@H+]3CCC[C@@H]3CO2)n1 ZINC000375740339 1186887737 /nfs/dbraw/zinc/88/77/37/1186887737.db2.gz BBMZSVCBUODUIN-QZTJIDSGSA-N 1 1 375.473 0.538 10 30 GCEEMO C=CCNC(=O)NC(=O)CN[C@@]1(C(=O)OC)CCC[N@H+](Cc2ccccc2)C1 ZINC000611794653 1186959804 /nfs/dbraw/zinc/95/98/04/1186959804.db2.gz CFSFFFGGLKAFTE-FQEVSTJZSA-N 1 1 388.468 0.796 10 30 GCEEMO C=CCNC(=O)NC(=O)CN[C@@]1(C(=O)OC)CCC[N@@H+](Cc2ccccc2)C1 ZINC000611794653 1186959807 /nfs/dbraw/zinc/95/98/07/1186959807.db2.gz CFSFFFGGLKAFTE-FQEVSTJZSA-N 1 1 388.468 0.796 10 30 GCEEMO C=CCOCCCNC(=O)C(=O)N1CCC(N2CC[NH+](C(C)C)CC2)CC1 ZINC000658690856 1187412405 /nfs/dbraw/zinc/41/24/05/1187412405.db2.gz VCRFLWYNDAQZKT-UHFFFAOYSA-N 1 1 380.533 0.712 10 30 GCEEMO C[NH+]=C(NCCN1CCCC[C@@H]1C)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261735351 1193833971 /nfs/dbraw/zinc/83/39/71/1193833971.db2.gz JXTPIFDFBGEXTM-IFXJQAMLSA-N 1 1 378.521 0.746 10 30 GCEEMO C[C@H]1C[C@@H](NC(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)C[N@H+]1C1CC1 ZINC000185748253 1196185100 /nfs/dbraw/zinc/18/51/00/1196185100.db2.gz BBYGLPKEWCDZML-GXTWGEPZSA-N 1 1 379.424 0.819 10 30 GCEEMO CN(C)c1nc(N2CCN(C(=O)CNC(=O)c3ccc(C#N)cc3)CC2)cc[nH+]1 ZINC000525494610 1196686992 /nfs/dbraw/zinc/68/69/92/1196686992.db2.gz HSVXTGKAJLGZPW-UHFFFAOYSA-N 1 1 393.451 0.493 10 30 GCEEMO C=CCNC(=O)CN1CC[NH+](CCC(=O)NC(=O)NCc2ccccc2)CC1 ZINC000022813075 1196759563 /nfs/dbraw/zinc/75/95/63/1196759563.db2.gz RSXWPIYPINTKOX-UHFFFAOYSA-N 1 1 387.484 0.322 10 30 GCEEMO CCOC(=O)[C@H]1C[N@H+](CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CC12COC2 ZINC000451133051 1196974642 /nfs/dbraw/zinc/97/46/42/1196974642.db2.gz JLSCMEVZONLMOF-IAGOWNOFSA-N 1 1 392.500 0.190 10 30 GCEEMO CCOC(=O)[C@H]1C[N@@H+](CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CC12COC2 ZINC000451133051 1196974645 /nfs/dbraw/zinc/97/46/45/1196974645.db2.gz JLSCMEVZONLMOF-IAGOWNOFSA-N 1 1 392.500 0.190 10 30 GCEEMO C=CCNC(=O)CN1CCN(C(=O)N[C@H]2CCCC[C@H]2[NH+]2CCOCC2)CC1 ZINC000531935702 1197104655 /nfs/dbraw/zinc/10/46/55/1197104655.db2.gz VKSROHLBPNRYQV-ZWKOTPCHSA-N 1 1 393.532 0.259 10 30 GCEEMO C=CCNS(=O)(=O)c1cc(C(=O)N2C[C@@H](C)[N@@H+](CCO)C[C@H]2C)ccc1F ZINC000841455977 1197185779 /nfs/dbraw/zinc/18/57/79/1197185779.db2.gz YXHHZDRIGFILIT-ZIAGYGMSSA-N 1 1 399.488 0.817 10 30 GCEEMO C=CCNS(=O)(=O)c1cc(C(=O)N2C[C@@H](C)[N@H+](CCO)C[C@H]2C)ccc1F ZINC000841455977 1197185780 /nfs/dbraw/zinc/18/57/80/1197185780.db2.gz YXHHZDRIGFILIT-ZIAGYGMSSA-N 1 1 399.488 0.817 10 30 GCEEMO C=CCNC(=O)CN1CC[NH+](CCC(=O)Nc2ccccc2[N+](=O)[O-])CC1 ZINC000026339068 1197478437 /nfs/dbraw/zinc/47/84/37/1197478437.db2.gz UIXFABUJBZFKEN-UHFFFAOYSA-N 1 1 375.429 0.843 10 30 GCEEMO CC1=CC[N@@H+](CCNC(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1 ZINC000546582369 1200805621 /nfs/dbraw/zinc/80/56/21/1200805621.db2.gz XZBCQGDZRHFFFU-UHFFFAOYSA-N 1 1 393.451 0.905 10 30 GCEEMO C#CC[N@H+]1CCC[C@@H](NC(=O)c2cnc3c(c2CC)c(=O)n(C)c(=O)n3C)C1 ZINC000923565184 1201136230 /nfs/dbraw/zinc/13/62/30/1201136230.db2.gz FNGJTGOICZHRCM-CYBMUJFWSA-N 1 1 383.452 0.022 10 30 GCEEMO C#CC[N@@H+]1CCC[C@@H](NC(=O)c2cnc3c(c2CC)c(=O)n(C)c(=O)n3C)C1 ZINC000923565184 1201136235 /nfs/dbraw/zinc/13/62/35/1201136235.db2.gz FNGJTGOICZHRCM-CYBMUJFWSA-N 1 1 383.452 0.022 10 30 GCEEMO N#Cc1cc(S(N)(=O)=O)ccc1N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000742174327 1201790607 /nfs/dbraw/zinc/79/06/07/1201790607.db2.gz AJVFAAWVIMMPAC-UHFFFAOYSA-N 1 1 391.497 0.340 10 30 GCEEMO N#Cc1cc(S(N)(=O)=O)ccc1N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000742174327 1201790611 /nfs/dbraw/zinc/79/06/11/1201790611.db2.gz AJVFAAWVIMMPAC-UHFFFAOYSA-N 1 1 391.497 0.340 10 30 GCEEMO CC[N@H+]1CC[C@H](CNC(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC000742566985 1201802151 /nfs/dbraw/zinc/80/21/51/1201802151.db2.gz HXBSNJYHXUWBSQ-UONOGXRCSA-N 1 1 378.498 0.962 10 30 GCEEMO C#CCn1ccc(CN(CCOC)C(=S)NCCC[NH+]2CCOCC2)n1 ZINC000788332155 1205419105 /nfs/dbraw/zinc/41/91/05/1205419105.db2.gz PCYQISPJXIJVBG-UHFFFAOYSA-N 1 1 379.530 0.562 10 30 GCEEMO C#CCn1ccc(CN(CCOC)C(=O)C(=O)N[C@H]2CC[N@@H+](CC3CC3)C2)n1 ZINC000804730764 1205524211 /nfs/dbraw/zinc/52/42/11/1205524211.db2.gz BNQKAERUTLQBEQ-KRWDZBQOSA-N 1 1 387.484 0.092 10 30 GCEEMO C#CCN(C(=O)NCc1ccc(-n2cc[nH+]c2C)nc1)[C@H]1CCS(=O)(=O)C1 ZINC000774178294 1205865576 /nfs/dbraw/zinc/86/55/76/1205865576.db2.gz KUIJIJGHGNIRHG-INIZCTEOSA-N 1 1 387.465 0.908 10 30 GCEEMO C#CCN(C(=O)NCc1ccc(-n2cc[nH+]c2C)nc1)[C@@H]1CCS(=O)(=O)C1 ZINC000774178300 1205865580 /nfs/dbraw/zinc/86/55/80/1205865580.db2.gz KUIJIJGHGNIRHG-MRXNPFEDSA-N 1 1 387.465 0.908 10 30 GCEEMO C=CCNS(=O)(=O)c1cc(C(=O)N2CC[NH2+]C[C@H]2C(F)F)ccc1F ZINC000367994295 530718237 /nfs/dbraw/zinc/71/82/37/530718237.db2.gz QKOFLWLSPKNUGW-LBPRGKRZSA-N 1 1 377.388 0.969 10 30 GCEEMO C#CC[N@H+]1CCC[C@H](NC(=O)Cc2csc([C@H]3CCS(=O)(=O)C3)n2)C1 ZINC000923596196 639646405 /nfs/dbraw/zinc/64/64/05/639646405.db2.gz QCYPWXDDVWSZIU-KBPBESRZSA-N 1 1 381.523 0.802 10 30 GCEEMO C#CC[N@@H+]1CCC[C@H](NC(=O)Cc2csc([C@H]3CCS(=O)(=O)C3)n2)C1 ZINC000923596196 639646408 /nfs/dbraw/zinc/64/64/08/639646408.db2.gz QCYPWXDDVWSZIU-KBPBESRZSA-N 1 1 381.523 0.802 10 30 GCEEMO C#CC[NH+]1CCC(NS(=O)(=O)N=[S@](=O)(c2ccccc2)N(C)C)CC1 ZINC000921436732 639946968 /nfs/dbraw/zinc/94/69/68/639946968.db2.gz APHOJCRJLRFLOF-XMMPIXPASA-N 1 1 384.527 0.922 10 30 GCEEMO C=CCNC(=O)CN1CCN(C(=O)NCCCCN2CC[NH+](CC)CC2)CC1 ZINC000604172513 1192346885 /nfs/dbraw/zinc/34/68/85/1192346885.db2.gz KIQLQRALFUWXSK-UHFFFAOYSA-N 1 1 394.564 0.034 10 30 GCEEMO CC(C)[C@H](CNC(=O)C(=O)NCc1ccc(C#N)cc1F)[NH+]1CCN(C)CC1 ZINC000585704779 1192390999 /nfs/dbraw/zinc/39/09/99/1192390999.db2.gz LDUWPGWVDJURSR-SFHVURJKSA-N 1 1 389.475 0.702 10 30 GCEEMO Cc1ncc(S(=O)(=O)N2CC[C@H](N3CC[NH+](C)CC3)[C@H](C)C2)cc1C#N ZINC000408361622 1192508190 /nfs/dbraw/zinc/50/81/90/1192508190.db2.gz HZBVPPPFOLQJNQ-KDOFPFPSSA-N 1 1 377.514 0.908 10 30 GCEEMO C=CCN1C(=O)c2ccc(C(=O)NCC(=O)N3CC[NH+](CC)CC3)cc2C1=O ZINC000581133608 1185509412 /nfs/dbraw/zinc/50/94/12/1185509412.db2.gz GGVZSUJJRAGNIH-UHFFFAOYSA-N 1 1 384.436 0.363 10 30 GCEEMO C#CCN(CC#C)C(=O)C(=O)Nc1cc(C(=O)N2CC[NH+](C)CC2)ccc1OC ZINC000276321981 1185735159 /nfs/dbraw/zinc/73/51/59/1185735159.db2.gz XDCQAKBEKYXFGC-UHFFFAOYSA-N 1 1 396.447 0.116 10 30 GCEEMO C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@@H]1C[C@@H]([NH+]2CCOCC2)C12CCC2 ZINC000611997760 1187231391 /nfs/dbraw/zinc/23/13/91/1187231391.db2.gz BMDCHVXXXNTOBD-MWDXBVQZSA-N 1 1 377.485 0.453 10 30 GCEEMO C=CCNC(=O)CN1CCN(C(=O)NCCC[N@H+]2CCCO[C@H](C)C2)CC1 ZINC000433446070 1193841127 /nfs/dbraw/zinc/84/11/27/1193841127.db2.gz DIRPUPCAARYEPH-QGZVFWFLSA-N 1 1 381.521 0.117 10 30 GCEEMO C=CCN(CC=C)C(=O)C(=O)Nc1ncn(Cc2[nH+]cc(C)c(OC)c2C)n1 ZINC000434758676 1194868091 /nfs/dbraw/zinc/86/80/91/1194868091.db2.gz RAOGUHHWTWDFSD-UHFFFAOYSA-N 1 1 384.440 1.486 10 30 GCEEMO C=CCNC(=O)NC(=O)C[NH+](CC(=O)NC(=O)NCC=C)[C@@H]1CCCC[C@H]1C ZINC000515209591 1194958757 /nfs/dbraw/zinc/95/87/57/1194958757.db2.gz 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380.489 0.952 10 30 GCEEMO C=CCn1c([C@H]2COCCO2)nnc1N1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC000519667230 1195562832 /nfs/dbraw/zinc/56/28/32/1195562832.db2.gz FQEAIYRAEWXZAF-JKSUJKDBSA-N 1 1 390.488 0.295 10 30 GCEEMO C[C@H](C(=O)N(C)CC(=O)NC1CC1)[NH+]1CCC(C(=O)N2CCOCC2)CC1 ZINC000328859952 1195671678 /nfs/dbraw/zinc/67/16/78/1195671678.db2.gz VCOCEZSPRXIAMP-CQSZACIVSA-N 1 1 380.489 0.523 10 30 GCEEMO C=CCN(CCOC)C(=O)C(=O)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000550513556 1196070819 /nfs/dbraw/zinc/07/08/19/1196070819.db2.gz AZJNWNDSCBLABR-UHFFFAOYSA-N 1 1 375.469 0.796 10 30 GCEEMO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](C[C@H]2CCNC(=O)CC2)CC1 ZINC000450249685 1196922238 /nfs/dbraw/zinc/92/22/38/1196922238.db2.gz BPQLZRZLNLDMIH-OAHLLOKOSA-N 1 1 376.482 0.781 10 30 GCEEMO CN(C)C(=O)N[C@@H]1CCCN(CC#CC[N@@H+]2CCC[C@@H](NC(=O)N(C)C)C2)C1 ZINC000452028423 1197033716 /nfs/dbraw/zinc/03/37/16/1197033716.db2.gz ZRVZIPIUXGNGRH-QZTJIDSGSA-N 1 1 392.548 0.461 10 30 GCEEMO CN(C)C(=O)N[C@@H]1CCCN(CC#CC[N@H+]2CCC[C@@H](NC(=O)N(C)C)C2)C1 ZINC000452028423 1197033721 /nfs/dbraw/zinc/03/37/21/1197033721.db2.gz ZRVZIPIUXGNGRH-QZTJIDSGSA-N 1 1 392.548 0.461 10 30 GCEEMO C=CCNS(=O)(=O)c1cc(C(=O)N2C[C@@H](C)[N@@H+](CCO)C[C@@H]2C)ccc1F ZINC000841455975 1197185789 /nfs/dbraw/zinc/18/57/89/1197185789.db2.gz YXHHZDRIGFILIT-KGLIPLIRSA-N 1 1 399.488 0.817 10 30 GCEEMO C=CCNS(=O)(=O)c1cc(C(=O)N2C[C@@H](C)[N@H+](CCO)C[C@@H]2C)ccc1F ZINC000841455975 1197185790 /nfs/dbraw/zinc/18/57/90/1197185790.db2.gz YXHHZDRIGFILIT-KGLIPLIRSA-N 1 1 399.488 0.817 10 30 GCEEMO CC(C)(C)OC(=O)C[C@@](C)(C#N)C(=O)N[C@H]1CC[N@@H+](CCN2CCOCC2)C1 ZINC000611556636 1197527542 /nfs/dbraw/zinc/52/75/42/1197527542.db2.gz ABDPRVRVKDTEPR-JXFKEZNVSA-N 1 1 394.516 0.771 10 30 GCEEMO CC(C)(C)OC(=O)C[C@@](C)(C#N)C(=O)N[C@@H]1CC[N@@H+](CCN2CCOCC2)C1 ZINC000611556639 1197527649 /nfs/dbraw/zinc/52/76/49/1197527649.db2.gz ABDPRVRVKDTEPR-UZLBHIALSA-N 1 1 394.516 0.771 10 30 GCEEMO 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