smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(S(=O)(=O)[N-]CCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c(=O)n(C)c1=O ZINC000106108806 1068538383 /nfs/dbraw/zinc/53/83/83/1068538383.db2.gz KCOHOESUNKQCJM-UHFFFAOYSA-N -1 1 461.479 -0.226 20 30 JBEDMM CCn1cc(C#N)c(=O)n(Cc2nc(=O)c3c(CC(=O)OC)c(C(=O)OC)sc3[n-]2)c1=O ZINC000515288008 1067818426 /nfs/dbraw/zinc/81/84/26/1067818426.db2.gz FRFWMJMMUWDLDW-UHFFFAOYSA-N -1 1 459.440 -0.250 20 30 JBEDMM C#CCNC(=O)CN1CCN(Cc2nc(=O)c3c(CC(=O)OC)c(C(=O)OC)sc3[n-]2)CC1 ZINC000728573044 1067682999 /nfs/dbraw/zinc/68/29/99/1067682999.db2.gz JLYBYXVOVQAHJU-UHFFFAOYSA-N -1 1 475.527 -0.646 20 30 JBEDMM C[N-]S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)o1 ZINC000915239315 1068106825 /nfs/dbraw/zinc/10/68/25/1068106825.db2.gz DZKXCRXEVDBAJI-UHFFFAOYSA-N -1 1 496.523 -0.251 20 30 JBEDMM CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1nnn[n-]1 ZINC001157403613 1069296135 /nfs/dbraw/zinc/29/61/35/1069296135.db2.gz AFUKRPCQKALWCZ-XSLAGTTESA-N -1 1 480.614 -0.139 20 30 JBEDMM CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@@H](N)Cc1nnn[n-]1 ZINC001160982304 1069409149 /nfs/dbraw/zinc/40/91/49/1069409149.db2.gz UCGORBRLAAVURN-KKUMJFAQSA-N -1 1 463.518 -0.848 20 30 JBEDMM CCOC(=O)[C@@H](C#N)Nc1ccc(I)c(-c2nn[n-]n2)c1S(N)(=O)=O ZINC001170373028 1068517377 /nfs/dbraw/zinc/51/73/77/1068517377.db2.gz FGBACYIEUUWSLT-MRVPVSSYSA-N -1 1 477.244 -0.014 20 30 JBEDMM CCOC(=O)[C@H](C#N)Nc1ccc(I)c(-c2nn[n-]n2)c1S(N)(=O)=O ZINC001170373029 1068517310 /nfs/dbraw/zinc/51/73/10/1068517310.db2.gz FGBACYIEUUWSLT-QMMMGPOBSA-N -1 1 477.244 -0.014 20 30 JBEDMM C[C@H]1CN(O)C(=O)[C@H]1Nc1ccc(I)c(-c2nn[n-]n2)c1S(N)(=O)=O ZINC001171364949 1068629354 /nfs/dbraw/zinc/62/93/54/1068629354.db2.gz DZYSZJDLFWQWMS-CDUCUWFYSA-N -1 1 479.260 -0.233 20 30 JBEDMM C[C@@H](CCCC#N)[NH2+][C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12 ZINC001172492522 1068638045 /nfs/dbraw/zinc/63/80/45/1068638045.db2.gz SHEDAWMLTMEXIQ-YRXQGLPXSA-N -1 1 466.545 -0.145 20 30 JBEDMM C[C@H](CCCC#N)[NH2+][C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12 ZINC001172492525 1068637958 /nfs/dbraw/zinc/63/79/58/1068637958.db2.gz SHEDAWMLTMEXIQ-ZYSBLVPFSA-N -1 1 466.545 -0.145 20 30 JBEDMM Cn1c(=O)cc(N2CCC[C@@H](NC(=O)Cc3nn[n-]n3)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001176845997 1068665390 /nfs/dbraw/zinc/66/53/90/1068665390.db2.gz VXNZBMBXQCFBSA-MRXNPFEDSA-N -1 1 467.465 -0.553 20 30 JBEDMM CCOC(=O)CON=C(C(=O)Nc1ccc(CC(=O)[N-]S(C)(=O)=O)cc1)c1ccn[nH]1 ZINC001177263237 1068672624 /nfs/dbraw/zinc/67/26/24/1068672624.db2.gz SBQAGEOYDKUDIO-XLNRJJMWSA-N -1 1 451.461 -0.050 20 30 JBEDMM CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)N([O-])C(=N)c1nonc1N ZINC001183414130 1068766252 /nfs/dbraw/zinc/76/62/52/1068766252.db2.gz LKIMQPHPBRTDLK-FHSNZYRGSA-N -1 1 459.488 -0.015 20 30 JBEDMM Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)N([O-])C(=N)c2nonc2N)cc1 ZINC001183775044 1068775220 /nfs/dbraw/zinc/77/52/20/1068775220.db2.gz ZFLRJBRGBNVZCB-LBPRGKRZSA-N -1 1 451.465 -0.527 20 30 JBEDMM O=C[C@H]([N-]S(=O)(=O)c1cc(Br)c(Br)s1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001184619730 1068789272 /nfs/dbraw/zinc/78/92/72/1068789272.db2.gz QODISPGQTJBZHF-HIORRCEOSA-N -1 1 483.156 -0.806 20 30 JBEDMM O=C[C@H]([N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001187525027 1068863206 /nfs/dbraw/zinc/86/32/06/1068863206.db2.gz WWSGCXJLBYEFBD-LNFKQOIKSA-N -1 1 467.121 -0.323 20 30 JBEDMM CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)[N-][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)c2o1 ZINC001188193437 1068869614 /nfs/dbraw/zinc/86/96/14/1068869614.db2.gz FDZJPISLJFKEGE-UMSGYPCISA-N -1 1 450.897 -0.301 20 30 JBEDMM CC(C)[C@H]([N-]S(=O)(=O)CC#N)C(=O)N(c1ccc(CO)cc1)[C@@H](CCCNC(N)=O)C(N)=O ZINC001192996422 1068910023 /nfs/dbraw/zinc/91/00/23/1068910023.db2.gz UYMNJKABLRQUFQ-IRXDYDNUSA-N -1 1 482.563 -0.718 20 30 JBEDMM Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)N[C@@H](CO)C(N)=O)c([O-])c2)cc1 ZINC001192997491 1068909828 /nfs/dbraw/zinc/90/98/28/1068909828.db2.gz ZIJOHKHUOMSDHU-HNNXBMFYSA-N -1 1 451.457 -0.379 20 30 JBEDMM Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)N[C@H](CO)C(N)=O)c([O-])c2)cc1 ZINC001192997496 1068909868 /nfs/dbraw/zinc/90/98/68/1068909868.db2.gz ZIJOHKHUOMSDHU-OAHLLOKOSA-N -1 1 451.457 -0.379 20 30 JBEDMM CC(C)[C@H]([N-]S(=O)(=O)[C@H](C)C#N)C(=O)N(c1ccc(CO)cc1)[C@@H](CCCNC(N)=O)C(N)=O ZINC001193173862 1068911040 /nfs/dbraw/zinc/91/10/40/1068911040.db2.gz WAPYXZHBXHCKHT-JLSDUUJJSA-N -1 1 496.590 -0.330 20 30 JBEDMM CC(C)[C@H]([N-]S(=O)(=O)[C@@H](C)C#N)C(=O)N(c1ccc(CO)cc1)[C@@H](CCCNC(N)=O)C(N)=O ZINC001193173863 1068911172 /nfs/dbraw/zinc/91/11/72/1068911172.db2.gz WAPYXZHBXHCKHT-WBAXXEDZSA-N -1 1 496.590 -0.330 20 30 JBEDMM O=C[C@H]([N-]S(=O)(=O)c1cc(Br)c(Cl)cc1F)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001195445883 1068929413 /nfs/dbraw/zinc/92/94/13/1068929413.db2.gz WQRMTBDSFDTTEO-LUTQBAROSA-N -1 1 450.666 -0.838 20 30 JBEDMM O=C[C@H]([N-]S(=O)(=O)c1cc(Cl)c(Br)cc1F)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001196828333 1068941325 /nfs/dbraw/zinc/94/13/25/1068941325.db2.gz FNOPJERYMOESFK-LUTQBAROSA-N -1 1 450.666 -0.838 20 30 JBEDMM CCCCCCCCCCS(=O)(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001201836706 1068969713 /nfs/dbraw/zinc/96/97/13/1068969713.db2.gz FDWZEYYPNDKIGA-OXGONZEZSA-N -1 1 463.571 -0.327 20 30 JBEDMM CCCCCCCCCCS(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001201836710 1068969513 /nfs/dbraw/zinc/96/95/13/1068969513.db2.gz FDWZEYYPNDKIGA-QCODTGAPSA-N -1 1 463.571 -0.327 20 30 JBEDMM CC(C)(C)OC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001221381953 1069594491 /nfs/dbraw/zinc/59/44/91/1069594491.db2.gz FTSUZKOHTUBVKS-IHRRRGAJSA-N -1 1 470.529 -0.338 20 30 JBEDMM CC(C)(C)OC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001221381959 1069594463 /nfs/dbraw/zinc/59/44/63/1069594463.db2.gz FTSUZKOHTUBVKS-MELADBBJSA-N -1 1 470.529 -0.338 20 30 JBEDMM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)c1cnn2c1nccc2[C@@H]1CNCCO1 ZINC001221382205 1069594435 /nfs/dbraw/zinc/59/44/35/1069594435.db2.gz IJKLHXJIDJFLNG-KBPBESRZSA-N -1 1 460.453 -0.454 20 30 JBEDMM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)c1cnn2c1nccc2[C@H]1CNCCO1 ZINC001221382208 1069594383 /nfs/dbraw/zinc/59/43/83/1069594383.db2.gz IJKLHXJIDJFLNG-KGLIPLIRSA-N -1 1 460.453 -0.454 20 30 JBEDMM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)c1cnn2c1nccc2[C@@H]1CNCCO1 ZINC001221382210 1069594631 /nfs/dbraw/zinc/59/46/31/1069594631.db2.gz IJKLHXJIDJFLNG-UONOGXRCSA-N -1 1 460.453 -0.454 20 30 JBEDMM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)c1cnn2c1nccc2[C@H]1CNCCO1 ZINC001221382212 1069594244 /nfs/dbraw/zinc/59/42/44/1069594244.db2.gz IJKLHXJIDJFLNG-ZIAGYGMSSA-N -1 1 460.453 -0.454 20 30 JBEDMM C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1OC1=NC(=O)NC(=O)C1N=C1C(=O)[N-]C(=O)NC1=O ZINC001227472007 1069605103 /nfs/dbraw/zinc/60/51/03/1069605103.db2.gz JFDNMVAPOGCFEQ-HTQZYQBOSA-N -1 1 450.408 -0.040 20 30 JBEDMM C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1OC1=NC(=O)NC(=O)C1N=C1C(=O)[N-]C(=O)NC1=O ZINC001227472008 1069605207 /nfs/dbraw/zinc/60/52/07/1069605207.db2.gz JFDNMVAPOGCFEQ-SFYZADRCSA-N -1 1 450.408 -0.040 20 30 JBEDMM C=CCC[C@@H](O)C[NH2+][C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12 ZINC001252625271 1069685470 /nfs/dbraw/zinc/68/54/70/1069685470.db2.gz TYTFBWKZDZXOLP-GLKRBJQHSA-N -1 1 469.545 -0.900 20 30 JBEDMM C=CCC[C@H](O)C[NH2+][C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12 ZINC001252625272 1069685549 /nfs/dbraw/zinc/68/55/49/1069685549.db2.gz TYTFBWKZDZXOLP-LYOVBCGYSA-N -1 1 469.545 -0.900 20 30 JBEDMM Cn1cnc2c1c(=O)n(Cc1cn(Cc3cccc(C(=O)C=C(O)C(=O)[O-])c3)nn1)c(=O)n2C ZINC001254081241 1069695591 /nfs/dbraw/zinc/69/55/91/1069695591.db2.gz DQUWNQUYPSFXOY-APSNUPSMSA-N -1 1 465.426 -0.169 20 30 JBEDMM Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH2+][C@@H]3CC[C@H](C#N)C3)[C@H]2SC1 ZINC001254655102 1069708720 /nfs/dbraw/zinc/70/87/20/1069708720.db2.gz YSECLSNYOBBBPH-BHLOXJKNSA-N -1 1 464.529 -0.535 20 30 JBEDMM Cn1[n-]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH2+][C@@H]3CC[C@H](C#N)C3)[C@H]2SC1 ZINC001254655102 1069708714 /nfs/dbraw/zinc/70/87/14/1069708714.db2.gz YSECLSNYOBBBPH-BHLOXJKNSA-N -1 1 464.529 -0.535 20 30 JBEDMM Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH2+][C@H]3CC[C@@H](C#N)C3)[C@H]2SC1 ZINC001254655108 1069708747 /nfs/dbraw/zinc/70/87/47/1069708747.db2.gz YSECLSNYOBBBPH-NXLFSVNTSA-N -1 1 464.529 -0.535 20 30 JBEDMM Cn1[n-]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH2+][C@H]3CC[C@@H](C#N)C3)[C@H]2SC1 ZINC001254655108 1069708740 /nfs/dbraw/zinc/70/87/40/1069708740.db2.gz YSECLSNYOBBBPH-NXLFSVNTSA-N -1 1 464.529 -0.535 20 30 JBEDMM Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH2+][C@H]3CC[C@H](C#N)C3)[C@H]2SC1 ZINC001254655110 1069708801 /nfs/dbraw/zinc/70/88/01/1069708801.db2.gz YSECLSNYOBBBPH-VUWLMQEHSA-N -1 1 464.529 -0.535 20 30 JBEDMM Cn1[n-]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH2+][C@H]3CC[C@H](C#N)C3)[C@H]2SC1 ZINC001254655110 1069708794 /nfs/dbraw/zinc/70/87/94/1069708794.db2.gz YSECLSNYOBBBPH-VUWLMQEHSA-N -1 1 464.529 -0.535 20 30 JBEDMM Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH2+][C@@H]3CC[C@@H](C#N)C3)[C@H]2SC1 ZINC001254655112 1069708656 /nfs/dbraw/zinc/70/86/56/1069708656.db2.gz YSECLSNYOBBBPH-YZVYYRORSA-N -1 1 464.529 -0.535 20 30 JBEDMM Cn1[n-]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH2+][C@@H]3CC[C@@H](C#N)C3)[C@H]2SC1 ZINC001254655112 1069708649 /nfs/dbraw/zinc/70/86/49/1069708649.db2.gz YSECLSNYOBBBPH-YZVYYRORSA-N -1 1 464.529 -0.535 20 30 JBEDMM Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH2+]C3CCC(C#N)CC3)[C@H]2SC1 ZINC001256963942 1069723509 /nfs/dbraw/zinc/72/35/09/1069723509.db2.gz SENSMIIAXMRDRW-XDSBNVAZSA-N -1 1 478.556 -0.145 20 30 JBEDMM O=C[C@H]([N-]S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001260339206 1069764957 /nfs/dbraw/zinc/76/49/57/1069764957.db2.gz CFCUDQQKZCYHKK-LNFKQOIKSA-N -1 1 456.222 -0.067 20 30 JBEDMM CN(CCN(C)C(=O)CCn1cc(C#N)c(=O)[n-]c1=O)CCN1C(=O)c2ccccc2C1=O ZINC001468606910 1068236610 /nfs/dbraw/zinc/23/66/10/1068236610.db2.gz FBUSTSFBGQWXHX-UHFFFAOYSA-N -1 1 452.471 -0.103 20 30 JBEDMM