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+](Cc1ccc(F)cc1)[C@H](C)c1cc(C)c(C(=O)[O-])o1 ZINC001573311859 962715688 /nfs/dbraw/zinc/71/56/88/962715688.db2.gz ZNOTUSNDVKZTKX-CYBMUJFWSA-N 0 2 315.344 3.622 20 30 DHEDLN C#CC[N@@H+](Cc1ccc(F)cc1)[C@H](C)c1cc(C)c(C(=O)[O-])o1 ZINC001573311859 962715704 /nfs/dbraw/zinc/71/57/04/962715704.db2.gz ZNOTUSNDVKZTKX-CYBMUJFWSA-N 0 2 315.344 3.622 20 30 DHEDLN CC(C)c1csc([C@@H](C#N)C(=O)c2cncnc2C(C)C)n1 ZINC000353893275 1013499922 /nfs/dbraw/zinc/49/99/22/1013499922.db2.gz TXETUCSDHPLRHY-NSHDSACASA-N 0 2 314.414 3.670 20 30 DHEDLN C=CC[C@@H]1N(C(=O)c2ccc([N+](=O)[O-])cc2O)CCCC1(C)C ZINC000331308896 1013873417 /nfs/dbraw/zinc/87/34/17/1013873417.db2.gz XOWSYKSZEMEOPX-HNNXBMFYSA-N 0 2 318.373 3.507 20 30 DHEDLN CC1(C)c2ccccc2C(=O)/C1=C\c1ccc([N+](=O)[O-])c(O)c1 ZINC000748148541 1014034927 /nfs/dbraw/zinc/03/49/27/1014034927.db2.gz TUGZASQPKNXAQI-NTEUORMPSA-N 0 2 309.321 3.858 20 30 DHEDLN CCS[C@@H]1CCCC[C@@H]1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000175900487 1014035480 /nfs/dbraw/zinc/03/54/80/1014035480.db2.gz QYURPMJAQWLORN-SRECSKBZSA-N 0 2 308.403 3.784 20 30 DHEDLN C=CC[N@H+](Cc1ccc(Cl)s1)Cc1occc1C(=O)[O-] ZINC001588829170 984312396 /nfs/dbraw/zinc/31/23/96/984312396.db2.gz GQRMWUIRJWVCEU-UHFFFAOYSA-N 0 2 311.790 3.881 20 30 DHEDLN C=CC[N@@H+](Cc1ccc(Cl)s1)Cc1occc1C(=O)[O-] ZINC001588829170 984312399 /nfs/dbraw/zinc/31/23/99/984312399.db2.gz GQRMWUIRJWVCEU-UHFFFAOYSA-N 0 2 311.790 3.881 20 30 DHEDLN CC(=[NH+]Nc1ccc(C(=O)[O-])c(Cl)c1)c1cc(N)ccc1F ZINC001589016770 984997687 /nfs/dbraw/zinc/99/76/87/984997687.db2.gz HHBJZYRTDYFCKW-UHFFFAOYSA-N 0 2 321.739 3.596 20 30 DHEDLN N#CC(C(=O)c1cccs1)c1nc(-c2ccncc2)cs1 ZINC000114619294 1018106640 /nfs/dbraw/zinc/10/66/40/1018106640.db2.gz MLOCWBLXHWONEB-LLVKDONJSA-N 0 2 311.391 3.757 20 30 DHEDLN O=C(/C=C\c1ccc([N+](=O)[O-])c(O)c1)c1cc2ccccc2o1 ZINC000255575606 1018622087 /nfs/dbraw/zinc/62/20/87/1018622087.db2.gz SRRXUORMNXNMRD-VURMDHGXSA-N 0 2 309.277 3.943 20 30 DHEDLN Cc1csc([C@H](C#N)C(=O)c2cnn(C(C)C)c2C2CC2)n1 ZINC000161883641 1018685795 /nfs/dbraw/zinc/68/57/95/1018685795.db2.gz BVCWTXQSBDDZDQ-GFCCVEGCSA-N 0 2 314.414 3.596 20 30 DHEDLN CC(C)c1csc(C(C#N)C(=O)c2cc(C#N)cs2)n1 ZINC000083956664 1032836365 /nfs/dbraw/zinc/83/63/65/1032836365.db2.gz WZNWGZLKUQCPRO-SNVBAGLBSA-N 0 2 301.396 3.690 20 30 DHEDLN CC(C)c1csc(C(C#N)C(=O)c2cc(C(C)(C)C)[nH]n2)n1 ZINC000080459654 1019968721 /nfs/dbraw/zinc/96/87/21/1019968721.db2.gz BTVZVWMGTZAOQK-JTQLQIEISA-N 0 2 316.430 3.777 20 30 DHEDLN N#C[C@H](C(=O)C[C@H]1C=CCC1)c1nc2cc(F)ccc2s1 ZINC000730422161 1019984869 /nfs/dbraw/zinc/98/48/69/1019984869.db2.gz PKMNGJIVGXFOHS-CMPLNLGQSA-N 0 2 300.358 3.968 20 30 DHEDLN N#CC(C(=O)[C@H]1CC=CCC1)c1nc2cc(F)ccc2s1 ZINC000730422288 1019985414 /nfs/dbraw/zinc/98/54/14/1019985414.db2.gz VSCOLOIVONUZKQ-CMPLNLGQSA-N 0 2 300.358 3.968 20 30 DHEDLN N#C[C@H](C(=O)[C@H]1CC=CCC1)c1nc2cc(F)ccc2s1 ZINC000730422288 1019985419 /nfs/dbraw/zinc/98/54/19/1019985419.db2.gz VSCOLOIVONUZKQ-CMPLNLGQSA-N 0 2 300.358 3.968 20 30 DHEDLN O=[N+]([O-])c1ccc(O)c(/C=N/CCCc2c[nH]c3ccccc23)c1 ZINC000730733302 1020017759 /nfs/dbraw/zinc/01/77/59/1020017759.db2.gz WQXWLQURBFIGIX-YBFXNURJSA-N 0 2 323.352 3.833 20 30 DHEDLN O=[N+]([O-])c1ccc([O-])c(/C=[NH+]/CCCc2c[nH]c3ccccc23)c1 ZINC000730733302 1020017774 /nfs/dbraw/zinc/01/77/74/1020017774.db2.gz WQXWLQURBFIGIX-YBFXNURJSA-N 0 2 323.352 3.833 20 30 DHEDLN CC(C)(C)[C@@H]1OCCC[C@@H]1C/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000255867299 1020576624 /nfs/dbraw/zinc/57/66/24/1020576624.db2.gz FEQASHHQZNHOAF-OGIKGZIGSA-N 0 2 320.389 3.561 20 30 DHEDLN Cc1csc([C@@H](C#N)C(=O)CCc2cc(F)ccc2F)n1 ZINC000066504283 1020894132 /nfs/dbraw/zinc/89/41/32/1020894132.db2.gz BBUZNGAKJBIQDM-LBPRGKRZSA-N 0 2 306.337 3.539 20 30 DHEDLN CC(C)c1csc([C@@H](C#N)C(=O)[C@H]2CCOC3(CCC3)C2)n1 ZINC000892800250 1021625477 /nfs/dbraw/zinc/62/54/77/1021625477.db2.gz CIQVBLSUBWMHRF-STQMWFEESA-N 0 2 318.442 3.792 20 30 DHEDLN Cc1csc(C(C#N)C(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)n1 ZINC000850737511 1021632459 /nfs/dbraw/zinc/63/24/59/1021632459.db2.gz VUMMERKFWHNKDJ-GMTAPVOTSA-N 0 2 316.348 3.997 20 30 DHEDLN Cc1csc([C@H](C#N)C(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)n1 ZINC000850737511 1021632494 /nfs/dbraw/zinc/63/24/94/1021632494.db2.gz VUMMERKFWHNKDJ-GMTAPVOTSA-N 0 2 316.348 3.997 20 30 DHEDLN O=[N+]([O-])c1ccc(O)c(/C=N/[C@H]2CCc3c2cccc3F)c1 ZINC000920178436 1022069212 /nfs/dbraw/zinc/06/92/12/1022069212.db2.gz QUMPEHGLYCEKSK-UPAIAECRSA-N 0 2 300.289 3.546 20 30 DHEDLN O=[N+]([O-])c1ccc(O)c(/C=N/[C@H]2CCc3cc(F)ccc32)c1 ZINC000920177922 1022077247 /nfs/dbraw/zinc/07/72/47/1022077247.db2.gz MHWPVQCLSGVWDJ-UPAIAECRSA-N 0 2 300.289 3.546 20 30 DHEDLN N#C[C@@H](C(=O)[C@@H]1CC=CCC1)c1nc(-c2ccncc2)cs1 ZINC000114619978 1022874913 /nfs/dbraw/zinc/87/49/13/1022874913.db2.gz CFBJSNACOYAWRM-KGLIPLIRSA-N 0 2 309.394 3.738 20 30 DHEDLN Cc1csc([C@H](C#N)C(=O)[C@@H](C)Cc2cccc(F)c2)n1 ZINC000069283744 1022973053 /nfs/dbraw/zinc/97/30/53/1022973053.db2.gz PCYXLAMNSLTVKT-IINYFYTJSA-N 0 2 302.374 3.646 20 30 DHEDLN CCO[C@@H](C(=O)C(C#N)c1nc2ccccc2o1)c1ccccc1 ZINC000194485739 1023172504 /nfs/dbraw/zinc/17/25/04/1023172504.db2.gz YUTJYXLGFWUIDP-KBXCAEBGSA-N 0 2 320.348 3.782 20 30 DHEDLN Cc1csc([C@H](C#N)C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)n1 ZINC000798287942 1023289533 /nfs/dbraw/zinc/28/95/33/1023289533.db2.gz NRIONQGKBOSBEW-BFHYXJOUSA-N 0 2 300.358 3.571 20 30 DHEDLN COc1cc(C)ccc1C(=O)/C=C\c1ccc([N+](=O)[O-])c(O)c1 ZINC000748149195 1023581268 /nfs/dbraw/zinc/58/12/68/1023581268.db2.gz ZUSPXHCMYPXCIR-YVMONPNESA-N 0 2 313.309 3.514 20 30 DHEDLN O=[N+]([O-])c1ccc(O)c(/C=N/C[C@@H]2CCC3(CCCCC3)O2)c1 ZINC000790100531 1024225910 /nfs/dbraw/zinc/22/59/10/1024225910.db2.gz WNFPZHNFRCNGFK-LZNAANCOSA-N 0 2 318.373 3.601 20 30 DHEDLN CC(C)c1csc([C@H](C#N)C(=O)c2cncnc2C(C)C)n1 ZINC000353893240 1025281759 /nfs/dbraw/zinc/28/17/59/1025281759.db2.gz TXETUCSDHPLRHY-LLVKDONJSA-N 0 2 314.414 3.670 20 30 DHEDLN COc1ccc(Cl)cc1C(=O)C(C#N)c1nc(C)cs1 ZINC000041521704 1025407728 /nfs/dbraw/zinc/40/77/28/1025407728.db2.gz XYWADNNSQYSQDH-LLVKDONJSA-N 0 2 306.774 3.604 20 30 DHEDLN C#C[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(Cl)cc1 ZINC000811625981 1027038849 /nfs/dbraw/zinc/03/88/49/1027038849.db2.gz ZWOLRCDBOKDSDW-BFERYNQYSA-N 0 2 314.728 3.747 20 30 DHEDLN CCCc1c(C(=O)[C@@H](C#N)c2ccccn2)cnn1C1CCCC1 ZINC000572076637 1027169279 /nfs/dbraw/zinc/16/92/79/1027169279.db2.gz LHMSALTXXNGCCV-HNNXBMFYSA-N 0 2 322.412 3.836 20 30 DHEDLN Cc1csc(C(C#N)C(=O)CCOc2c(C)cccc2C)n1 ZINC000048788406 1028247243 /nfs/dbraw/zinc/24/72/43/1028247243.db2.gz DQCLAWWRYJQVRJ-AWEZNQCLSA-N 0 2 314.410 3.714 20 30 DHEDLN Cc1csc([C@@H](C#N)C(=O)CCOc2c(C)cccc2C)n1 ZINC000048788406 1028247261 /nfs/dbraw/zinc/24/72/61/1028247261.db2.gz DQCLAWWRYJQVRJ-AWEZNQCLSA-N 0 2 314.410 3.714 20 30 DHEDLN C=CCN(CCc1ccco1)C(=O)c1cccc(Cl)c1O ZINC000779145300 1028419435 /nfs/dbraw/zinc/41/94/35/1028419435.db2.gz SFDGHCRWLWHLGZ-UHFFFAOYSA-N 0 2 305.761 3.510 20 30 DHEDLN Cc1csc(C(C#N)C(=O)Cc2c(F)cccc2Cl)n1 ZINC000041520094 1028744147 /nfs/dbraw/zinc/74/41/47/1028744147.db2.gz PCPFQCKKXBPPBH-SNVBAGLBSA-N 0 2 308.765 3.663 20 30 DHEDLN Cc1csc([C@H](C#N)C(=O)Cc2c(F)cccc2Cl)n1 ZINC000041520094 1028744166 /nfs/dbraw/zinc/74/41/66/1028744166.db2.gz PCPFQCKKXBPPBH-SNVBAGLBSA-N 0 2 308.765 3.663 20 30 DHEDLN Cc1ccc(O[C@@H](C)C(=O)[C@@H](C#N)c2nc3ccccc3o2)cc1 ZINC000041547699 1028748769 /nfs/dbraw/zinc/74/87/69/1028748769.db2.gz WDUWHLSGQRJOOB-DZGCQCFKSA-N 0 2 320.348 3.780 20 30 DHEDLN CCOc1ccc(C(=O)[C@@H](C#N)c2nc3ccccc3o2)cc1 ZINC000041545746 1028749422 /nfs/dbraw/zinc/74/94/22/1028749422.db2.gz VPERSCYKXLHIQL-CQSZACIVSA-N 0 2 306.321 3.717 20 30 DHEDLN Cc1ccc(O[C@H](C)C(=O)[C@@H](C#N)c2nc3ccccc3o2)cc1 ZINC000041547702 1028750728 /nfs/dbraw/zinc/75/07/28/1028750728.db2.gz WDUWHLSGQRJOOB-UKRRQHHQSA-N 0 2 320.348 3.780 20 30 DHEDLN CC(C)(C)c1cnc([C@@H](C#N)C(=O)c2cnn3ccccc23)s1 ZINC000567515957 1028904633 /nfs/dbraw/zinc/90/46/33/1028904633.db2.gz OTLMSXXVLRYSND-NSHDSACASA-N 0 2 324.409 3.578 20 30 DHEDLN N#C[C@@H](C(=O)C1(c2ccccc2)CCCCCC1)c1ccncn1 ZINC000528987412 1028998279 /nfs/dbraw/zinc/99/82/79/1028998279.db2.gz NFDUUHJDAFBIPK-QGZVFWFLSA-N 0 2 319.408 3.945 20 30 DHEDLN Cc1csc(C(C#N)C(=O)Cc2ccccc2OC(C)C)n1 ZINC000155437367 1029235786 /nfs/dbraw/zinc/23/57/86/1029235786.db2.gz BQMIRHYDBFIHNR-AWEZNQCLSA-N 0 2 314.410 3.658 20 30 DHEDLN Cc1csc([C@@H](C#N)C(=O)Cc2ccccc2OC(C)C)n1 ZINC000155437367 1029235805 /nfs/dbraw/zinc/23/58/05/1029235805.db2.gz BQMIRHYDBFIHNR-AWEZNQCLSA-N 0 2 314.410 3.658 20 30 DHEDLN Cc1csc(C(C#N)C(=O)[C@H]2Cc3ccc(Cl)cc32)n1 ZINC000870116033 1030923997 /nfs/dbraw/zinc/92/39/97/1030923997.db2.gz BIVJKVPRBIZSHG-STQMWFEESA-N 0 2 302.786 3.621 20 30 DHEDLN N#C[C@@H](C(=O)c1sccc1-c1ccc(F)cc1)c1ccncn1 ZINC000760336358 1031667716 /nfs/dbraw/zinc/66/77/16/1031667716.db2.gz YOIXOTNRAYPKIZ-CQSZACIVSA-N 0 2 323.352 3.834 20 30 DHEDLN N#C[C@@H](C(=O)C1(c2ccc(F)cc2)CCCCC1)c1ccncn1 ZINC000760340602 1031671854 /nfs/dbraw/zinc/67/18/54/1031671854.db2.gz MPQIKWZZXYKGIR-MRXNPFEDSA-N 0 2 323.371 3.694 20 30 DHEDLN Cc1csc(C(C#N)C(=O)[C@@H]2CSc3ccccc32)n1 ZINC000118598819 1033724600 /nfs/dbraw/zinc/72/46/00/1033724600.db2.gz XVRVNLQILPZPRK-NWDGAFQWSA-N 0 2 300.408 3.517 20 30 DHEDLN N#CC1=C(Nc2cc(F)cc(N3CCCC3)c2)SCC1=O ZINC001176420486 1035269954 /nfs/dbraw/zinc/26/99/54/1035269954.db2.gz FOUZVNHIHOPLGP-UHFFFAOYSA-N 0 2 303.362 3.808 20 30 DHEDLN N#Cc1c2c(sc1Nc1c(F)cc(F)c(O)c1F)CCC2 ZINC001176664040 1035309482 /nfs/dbraw/zinc/30/94/82/1035309482.db2.gz RRWKCVDZNXIXJX-UHFFFAOYSA-N 0 2 310.300 3.975 20 30 DHEDLN CC(C)(C)c1ccc(O)c(NC(=O)c2cccc(C#N)c2O)c1 ZINC001193653303 1035695094 /nfs/dbraw/zinc/69/50/94/1035695094.db2.gz WTGKFDNUFBOGGW-UHFFFAOYSA-N 0 2 310.353 3.519 20 30 DHEDLN CC[C@H]([NH2+]Cc1nnc(-c2ccccc2)[nH]1)c1ccc(C#N)cc1 ZINC000774311549 1036283208 /nfs/dbraw/zinc/28/32/08/1036283208.db2.gz FIWJBAFZZPTFJU-KRWDZBQOSA-N 0 2 317.396 3.584 20 30 DHEDLN Cc1csc(C(C#N)C(=O)[C@]2(C)CCCc3ccccc32)n1 ZINC000102115554 1036313164 /nfs/dbraw/zinc/31/31/64/1036313164.db2.gz MAEITGAUADVWMK-RDTXWAMCSA-N 0 2 310.422 3.922 20 30 DHEDLN Cc1csc(C(C#N)C(=O)[C@@]2(C)CCCc3ccccc32)n1 ZINC000102115562 1036314147 /nfs/dbraw/zinc/31/41/47/1036314147.db2.gz MAEITGAUADVWMK-KDOFPFPSSA-N 0 2 310.422 3.922 20 30 DHEDLN N#C[C@@H](NC(=O)c1cccc(Cl)c1O)c1ccc(Cl)cc1 ZINC000775726431 1036565182 /nfs/dbraw/zinc/56/51/82/1036565182.db2.gz UQLXEQHDKDWXMP-CYBMUJFWSA-N 0 2 321.163 3.694 20 30 DHEDLN O=C1c2cc(F)ccc2CC/C1=C\c1ccc([N+](=O)[O-])c(O)c1 ZINC000776192851 1037738990 /nfs/dbraw/zinc/73/89/90/1037738990.db2.gz LSCVESPHBRRTQC-KPKJPENVSA-N 0 2 313.284 3.652 20 30 DHEDLN C=CCC1(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2O)CC1 ZINC001190806572 1038386959 /nfs/dbraw/zinc/38/69/59/1038386959.db2.gz HSGNDJBRVBFYMI-UHFFFAOYSA-N 0 2 322.213 3.549 20 30 DHEDLN CC(C)c1cccc(NS(=O)(=O)c2cc(C#N)ccc2F)c1 ZINC001190607889 1038355412 /nfs/dbraw/zinc/35/54/12/1038355412.db2.gz CIUNRBZDVDKPGE-UHFFFAOYSA-N 0 2 318.373 3.622 20 30 DHEDLN N#Cc1oc2ccccc2c1NC(=O)c1c(F)cc(C#N)cc1F ZINC001191907260 1038560488 /nfs/dbraw/zinc/56/04/88/1038560488.db2.gz JWXWIDUUJXRQBT-UHFFFAOYSA-N 0 2 323.258 3.707 20 30 DHEDLN C=CC[C@@H](NC(=O)c1ccc(F)c(F)c1O)c1ccccc1 ZINC001192819410 1038704078 /nfs/dbraw/zinc/70/40/78/1038704078.db2.gz WBRDTCMLKDDIBP-CQSZACIVSA-N 0 2 303.308 3.718 20 30 DHEDLN CC(C)c1csc([C@H](C#N)C(=O)[C@H](C)C2CCOCC2)n1 ZINC000166829017 1038954364 /nfs/dbraw/zinc/95/43/64/1038954364.db2.gz VMRJWUHJGNUVHE-DGCLKSJQSA-N 0 2 306.431 3.505 20 30 DHEDLN COc1ccccc1C(=O)[C@H](C#N)c1nc2ccccc2s1 ZINC000046441357 1039635298 /nfs/dbraw/zinc/63/52/98/1039635298.db2.gz RLKDAWIGTUVJHM-LBPRGKRZSA-N 0 2 308.362 3.795 20 30 DHEDLN C[C@@H](C#N)Oc1ccccc1NC(=O)c1cccc(Cl)c1O ZINC000781034680 1040282945 /nfs/dbraw/zinc/28/29/45/1040282945.db2.gz NMWFAYFVFJHLJI-JTQLQIEISA-N 0 2 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