smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#C[C@@H]1COCCN1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000585087092 836089779 /nfs/dbraw/zinc/08/97/79/836089779.db2.gz WRJIMRVFFMMSTL-JKSUJKDBSA-N 0 0 362.451 0.948 50 30 FCEARN C=CCNC(=O)COC(=O)CNS(=O)(=O)c1ccc(OCC)cc1 ZINC000003433378 204355045 /nfs/dbraw/zinc/35/50/45/204355045.db2.gz RXWRGVDIDRSRCA-UHFFFAOYSA-N 0 0 356.400 0.209 50 30 FCEARN Cn1ccnc1[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 ZINC000009337969 204363193 /nfs/dbraw/zinc/36/31/93/204363193.db2.gz YDLPXUDKDWQFCS-CQSZACIVSA-N 0 0 350.382 0.891 50 30 FCEARN CN(Cc1ccc(F)cc1)C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2 ZINC000040161944 205061634 /nfs/dbraw/zinc/06/16/34/205061634.db2.gz NHQOZFPDXLDKGD-UHFFFAOYSA-N 0 0 356.357 0.626 50 30 FCEARN O=C1/C(=N\NC2=NS(=O)(=O)c3ccccc32)c2ccccc2N1CO ZINC000059484621 205281028 /nfs/dbraw/zinc/28/10/28/205281028.db2.gz SOYDGMQVGMLCCL-VKAVYKQESA-N 0 0 356.363 0.426 50 30 FCEARN Cc1cc(C)c(C#N)c(N2CCC[C@H](n3cc(C(=O)NCCO)nn3)C2)n1 ZINC000067714539 205385275 /nfs/dbraw/zinc/38/52/75/205385275.db2.gz WKDAUSFMEFYWNW-AWEZNQCLSA-N 0 0 369.429 0.725 50 30 FCEARN Cn1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cc(=O)n(C)c1=O ZINC000095497152 205766973 /nfs/dbraw/zinc/76/69/73/205766973.db2.gz QKWQBUOQBQCCQZ-UHFFFAOYSA-N 0 0 352.394 0.782 50 30 FCEARN CNC(=O)/C(C#N)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1 ZINC000013139871 206301761 /nfs/dbraw/zinc/30/17/61/206301761.db2.gz GYGSTJLZYJOLQE-JPKKTZJGSA-N 0 0 362.414 0.543 50 30 FCEARN N#Cc1c(N)n[nH]c1CCCNc1nc2ccccn2c(=O)c1[N+](=O)[O-] ZINC000012629528 229149335 /nfs/dbraw/zinc/14/93/35/229149335.db2.gz WZEKHHHNBDGYTM-UHFFFAOYSA-N 0 0 354.330 0.824 50 30 FCEARN C=CCO[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005495607 487489606 /nfs/dbraw/zinc/48/96/06/487489606.db2.gz DSVHSWFFLIBKNN-LJIZCISZSA-N 0 0 374.342 0.230 50 30 FCEARN CCn1cc(-c2nn(C)cc2C(=O)NCC(=O)N2CCN(CC)CC2)cn1 ZINC000328592269 488922812 /nfs/dbraw/zinc/92/28/12/488922812.db2.gz BASXCURPBIUXDC-UHFFFAOYSA-N 0 0 373.461 0.772 50 30 FCEARN CCN(C[C@@H]1COc2ccccc2O1)c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000013016475 487562059 /nfs/dbraw/zinc/56/20/59/487562059.db2.gz FCOHALKPOHPSJX-GFCCVEGCSA-N 0 0 356.382 0.622 50 30 FCEARN COc1ccc(/C=N/NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1OC ZINC000013483046 487562743 /nfs/dbraw/zinc/56/27/43/487562743.db2.gz ZLHNNFMCOMWKIB-UXYFDLPDSA-N 0 0 357.457 0.689 50 30 FCEARN CSCC[C@H](NC(=O)c1ccc(NC(=O)[C@@H]([NH3+])CS)cc1)C(=O)[O-] ZINC000013586733 487564325 /nfs/dbraw/zinc/56/43/25/487564325.db2.gz QZVAZQOXHOMYJF-RYUDHWBXSA-N 0 0 371.484 0.818 50 30 in-vitro FCEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)OCC)c1 ZINC000016558021 487592753 /nfs/dbraw/zinc/59/27/53/487592753.db2.gz LBEDVDMTOCMGRA-UHFFFAOYSA-N 0 0 368.367 0.028 50 30 FCEARN Cc1nc(NC2=NCN(CCN3CCOCC3)CN2)nc2ccccc12 ZINC000019324129 487602881 /nfs/dbraw/zinc/60/28/81/487602881.db2.gz HZRAWTNRMGHLQS-UHFFFAOYSA-N 0 0 355.446 0.668 50 30 FCEARN N#Cc1c2c(sc1NC(=O)C(=O)NCCCN1CCOCC1)CCC2 ZINC000020573272 487611217 /nfs/dbraw/zinc/61/12/17/487611217.db2.gz MNFBFYCNFYHEIL-UHFFFAOYSA-N 0 0 362.455 0.885 50 30 FCEARN N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)N2CCNC2=O)CC1 ZINC000027104416 487690039 /nfs/dbraw/zinc/69/00/39/487690039.db2.gz VFNFMYYNJIHEMQ-UHFFFAOYSA-N 0 0 370.369 0.684 50 30 FCEARN C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 ZINC000030926559 487751414 /nfs/dbraw/zinc/75/14/14/487751414.db2.gz PYETZKYXDAUZNZ-LBPRGKRZSA-N 0 0 373.425 0.962 50 30 FCEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc(C)cc(N)n3)CC2)o1 ZINC000031529779 487760595 /nfs/dbraw/zinc/76/05/95/487760595.db2.gz FSSLAOWGUHFTLP-UHFFFAOYSA-N 0 0 373.442 0.976 50 30 FCEARN CCn1cc(C#N)c(=O)n(CC(=O)N(CCC#N)c2ccc(F)cc2)c1=O ZINC000031794491 487765876 /nfs/dbraw/zinc/76/58/76/487765876.db2.gz HRLRPHUAQBRHIZ-UHFFFAOYSA-N 0 0 369.356 0.988 50 30 FCEARN C=CCNC(=O)NC(=O)CN1CCC(C(=O)NCCCOC(C)C)CC1 ZINC000047768844 488044342 /nfs/dbraw/zinc/04/43/42/488044342.db2.gz PHJYLTJLTKXCRI-UHFFFAOYSA-N 0 0 368.478 0.642 50 30 FCEARN C=CCNC(=O)c1cn(-c2ccc(S(=O)(=O)N3CCCC3)cn2)cn1 ZINC000065254288 488316307 /nfs/dbraw/zinc/31/63/07/488316307.db2.gz ZHWVOEKBUFSACS-UHFFFAOYSA-N 0 0 361.427 0.968 50 30 FCEARN CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)o1 ZINC000071284993 488376907 /nfs/dbraw/zinc/37/69/07/488376907.db2.gz OPBFPJYMUPOIMH-UHFFFAOYSA-N 0 0 365.415 0.808 50 30 FCEARN N#CCCN1CC[NH+](C[C@H](CC(=O)Nc2cccc(O)c2)C(=O)[O-])CC1 ZINC000071282916 488377039 /nfs/dbraw/zinc/37/70/39/488377039.db2.gz NIAYWSGVGXFEIL-AWEZNQCLSA-N 0 0 360.414 0.953 50 30 FCEARN C=CCn1c(-c2ccc(F)cc2)cn2cc(C(=O)NCC(N)=O)nc2c1=O ZINC000072424128 488380354 /nfs/dbraw/zinc/38/03/54/488380354.db2.gz UGPLFSFFYPDEAR-UHFFFAOYSA-N 0 0 369.356 0.703 50 30 FCEARN C=CCN1C[C@@]2(C(=O)[O-])CN(c3nc(N(C)C)[nH+]c(C)c3C)C[C@H]2C1=O ZINC000072477650 488381766 /nfs/dbraw/zinc/38/17/66/488381766.db2.gz UEIKDELAEYCRIL-SCLBCKFNSA-N 0 0 359.430 0.695 50 30 FCEARN C=CCNC(=O)CCCn1nnc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000075351465 488396565 /nfs/dbraw/zinc/39/65/65/488396565.db2.gz BGTDYGREDBPSPE-UHFFFAOYSA-N 0 0 351.432 0.764 50 30 FCEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2C[C@H](C)O)cc1 ZINC000089895273 488458314 /nfs/dbraw/zinc/45/83/14/488458314.db2.gz NQANGGGJRUYDDK-DZGCQCFKSA-N 0 0 350.440 0.974 50 30 FCEARN C=CCN(C)C(=O)c1ccc(S(=O)(=O)N[C@@H]2CCN(C)C2=O)cc1 ZINC000091807436 488470150 /nfs/dbraw/zinc/47/01/50/488470150.db2.gz XEISVVVFXMUDKU-CQSZACIVSA-N 0 0 351.428 0.454 50 30 FCEARN Cn1c(=O)[nH]c(=O)c2cc(C(=O)OCCNc3ncccc3C#N)cnc21 ZINC000096004170 488488574 /nfs/dbraw/zinc/48/85/74/488488574.db2.gz JIJWYDQLHMLJIW-UHFFFAOYSA-N 0 0 366.337 0.157 50 30 FCEARN CS(=O)(=O)OCCc1cc([N+](=O)[O-])ccc1COS(C)(=O)=O ZINC000100496100 488494201 /nfs/dbraw/zinc/49/42/01/488494201.db2.gz LKAUEFVAFZBLFW-UHFFFAOYSA-N 0 0 353.374 0.590 50 30 FCEARN C[C@@H](CS(C)(=O)=O)NC(=O)N1CCN(C(=O)c2ccccn2)CC1 ZINC000330769777 489141695 /nfs/dbraw/zinc/14/16/95/489141695.db2.gz ZYXZDGWXYKPTHJ-LBPRGKRZSA-N 0 0 354.432 0.187 50 30 FCEARN CC(=O)C1C=CC(=NC(=O)CNC(=O)N[C@H]2CCS(=O)(=O)C2)C=C1 ZINC000334158976 489267104 /nfs/dbraw/zinc/26/71/04/489267104.db2.gz OHGIMKVJJHDYPF-ZDUSSCGKSA-N 0 0 353.400 0.398 50 30 FCEARN C#CCN(C[C@@H]1CCCO1)C(=O)NCCCn1nc2n(c1=O)CCCC2 ZINC000089261633 518258075 /nfs/dbraw/zinc/25/80/75/518258075.db2.gz UOPODVPCDDICSZ-HNNXBMFYSA-N 0 0 361.446 0.595 50 30 FCEARN C=CCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCOC)c1=N ZINC000100627900 518932035 /nfs/dbraw/zinc/93/20/35/518932035.db2.gz PMRVXZIPFCUZGT-UHFFFAOYSA-N 0 0 367.409 0.999 50 30 FCEARN C=CCc1ccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)c(OC)c1 ZINC000024369680 519134878 /nfs/dbraw/zinc/13/48/78/519134878.db2.gz PIRSPUVTZUJTQE-UHFFFAOYSA-N 0 0 368.455 0.906 50 30 FCEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000245264973 519828909 /nfs/dbraw/zinc/82/89/09/519828909.db2.gz FFDKWZUYIKTIAD-VFVRVIDISA-N 0 0 363.414 0.759 50 30 FCEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCCC3=O)cc2C1=O ZINC000003567738 526411120 /nfs/dbraw/zinc/41/11/20/526411120.db2.gz NSIAPYKMKYNTFT-UHFFFAOYSA-N 0 0 356.334 0.774 50 30 FCEARN C=CCN1CC[C@@H](N(C)S(=O)(=O)c2cnc3onc(C)c3c2)C1=O ZINC000332210634 526473108 /nfs/dbraw/zinc/47/31/08/526473108.db2.gz GGZCCARCCRIYDM-CYBMUJFWSA-N 0 0 350.400 0.939 50 30 FCEARN C=C(C)Cn1c(N=NCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000003893384 526733122 /nfs/dbraw/zinc/73/31/22/526733122.db2.gz VROCRQAIXUVXEM-DJKKODMXSA-N 0 0 353.386 0.851 50 30 FCEARN N#Cc1cccnc1N1CCC(NC(=O)CC[C@@H]2NC(=O)NC2=O)CC1 ZINC000091694582 526751552 /nfs/dbraw/zinc/75/15/52/526751552.db2.gz SOQJAQWYQYZEFZ-ZDUSSCGKSA-N 0 0 356.386 0.026 50 30 FCEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1cn(CCN2CCOCC2)nn1 ZINC000019742427 527038707 /nfs/dbraw/zinc/03/87/07/527038707.db2.gz IBCMHAYDHKRVCM-OAHLLOKOSA-N 0 0 363.462 0.612 50 30 FCEARN COCc1ccc(NC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2OC)cc1C#N ZINC000888100549 664832628 /nfs/dbraw/zinc/83/26/28/664832628.db2.gz 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