smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC1CCC(NC(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)(C(=O)[O-])CC1 ZINC000908743548 939308279 /nfs/dbraw/zinc/30/82/79/939308279.db2.gz AHHCRVXORUIBBW-IMYXXEESSA-N 0 2 403.523 2.610 20 0 HFADLN CCC1CCC(NC(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)(C(=O)[O-])CC1 ZINC000908743548 939308284 /nfs/dbraw/zinc/30/82/84/939308284.db2.gz AHHCRVXORUIBBW-IMYXXEESSA-N 0 2 403.523 2.610 20 0 HFADLN COc1ccc(-c2cc3[nH]c(CN[C@@H](C)c4nnnn4C4CC4)nc(=O)c3s2)cc1 ZINC000790548845 1078053889 /nfs/dbraw/zinc/05/38/89/1078053889.db2.gz IZBIUWQOXUOVKD-NSHDSACASA-N 0 2 423.502 2.832 20 0 HFADLN O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NOCc1cccnc1 ZINC000746937136 1078084797 /nfs/dbraw/zinc/08/47/97/1078084797.db2.gz MYNFTLJYRMMGRN-UHFFFAOYSA-N 0 2 402.501 2.762 20 0 HFADLN CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cnn(-c3ccccc3)c2C)C1=O ZINC000793251389 1078110843 /nfs/dbraw/zinc/11/08/43/1078110843.db2.gz RJINZRMKKPXJBL-JOCHJYFZSA-N 0 2 403.442 2.683 20 0 HFADLN COC(=O)c1cc(S(=O)(=O)Nc2cc3ccccc3cc2C(=O)OC)cnc1C ZINC000793363113 1078148064 /nfs/dbraw/zinc/14/80/64/1078148064.db2.gz HDSSVCWWKGNJFO-UHFFFAOYSA-N 0 2 414.439 2.917 20 0 HFADLN CCOC(=O)[C@H](C)COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O ZINC000747170842 1078360893 /nfs/dbraw/zinc/36/08/93/1078360893.db2.gz UZRKPKPRGDTJGT-GFCCVEGCSA-N 0 2 416.455 2.683 20 0 HFADLN CCn1c(=O)c2ccc(C(=O)N3CCC[C@](O)(C(F)(F)F)CC3)cc2[nH]c1=S ZINC000804552657 1078579676 /nfs/dbraw/zinc/57/96/76/1078579676.db2.gz DUJKYUWXZLRYSN-QGZVFWFLSA-N 0 2 415.437 2.625 20 0 HFADLN C[C@H](O)c1cc(NC(=O)c2sccc2S(=O)(=O)Nc2cnn(C)c2)ccc1F ZINC000804802237 1078632918 /nfs/dbraw/zinc/63/29/18/1078632918.db2.gz GRGZSVTZCNHNSV-JTQLQIEISA-N 0 2 424.479 2.727 20 0 HFADLN COc1ccc(N2CC(=O)C(C(=O)N3CCCC[C@@H]3COC(=O)NC(C)C)=N2)cc1 ZINC000804931752 1078787583 /nfs/dbraw/zinc/78/75/83/1078787583.db2.gz QRSKHPBGMLDGEE-MRXNPFEDSA-N 0 2 416.478 2.716 20 0 HFADLN Cc1cc(S(=O)(=O)N2CC[C@H](C)[C@H](NC(=O)C(F)(F)F)[C@@H]2C)c(F)cc1F ZINC000805126490 1078926138 /nfs/dbraw/zinc/92/61/38/1078926138.db2.gz DCGAYSPSBQKGSK-BXGCZWRVSA-N 0 2 414.396 2.739 20 0 HFADLN COC(=O)c1cc(S(=O)(=O)N[C@@H]2CCCC2(F)F)c(F)cc1Br ZINC000805144262 1078943848 /nfs/dbraw/zinc/94/38/48/1078943848.db2.gz XTEVGUQYSBUGFC-LLVKDONJSA-N 0 2 416.215 2.841 20 0 HFADLN O=C(NCc1nnc(COc2ccccc2)[nH]1)NC[C@@H](O)c1cc(F)cc(Cl)c1 ZINC000787316305 1076760258 /nfs/dbraw/zinc/76/02/58/1076760258.db2.gz GNKCYAOHYVFXDA-MRXNPFEDSA-N 0 2 419.844 2.709 20 0 HFADLN CC[C@H](CN(C)C(=O)Cn1[nH]cc2c(=O)ncnc1-2)Oc1ccc(Cl)c(Cl)c1 ZINC000787549139 1076855724 /nfs/dbraw/zinc/85/57/24/1076855724.db2.gz QXIFVKLXVVJJGQ-LLVKDONJSA-N 0 2 424.288 2.694 20 0 HFADLN CCn1c(=O)c2ccc(C(=O)N(CCOC)Cc3scnc3C)cc2[nH]c1=S ZINC000787687207 1076911431 /nfs/dbraw/zinc/91/14/31/1076911431.db2.gz WATATBDZCALRLM-UHFFFAOYSA-N 0 2 418.544 2.759 20 0 HFADLN O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NOC[C@H]1CCOC1 ZINC000788123697 1077059817 /nfs/dbraw/zinc/05/98/17/1077059817.db2.gz SFBFZUNVZDVBBY-HNNXBMFYSA-N 0 2 411.487 2.506 20 0 HFADLN O=S(=O)(Nc1cccc2ocnc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000788130763 1077061319 /nfs/dbraw/zinc/06/13/19/1077061319.db2.gz JIILANNONNWHMZ-UHFFFAOYSA-N 0 2 421.500 2.803 20 0 HFADLN CO[C@@H](C)c1nsc(NS(=O)(=O)c2cc(Br)cc3c2OCC3)n1 ZINC000788211680 1077080226 /nfs/dbraw/zinc/08/02/26/1077080226.db2.gz FSLHWHAYWQURSW-ZETCQYMHSA-N 0 2 420.310 2.744 20 0 HFADLN Cc1cc([C@@H](CC(=O)OCc2n[nH]c(=O)[nH]2)NC(=O)OC(C)(C)C)cc(Cl)n1 ZINC000788222132 1077082625 /nfs/dbraw/zinc/08/26/25/1077082625.db2.gz HWSAVCBZBWICOQ-LLVKDONJSA-N 0 2 411.846 2.566 20 0 HFADLN Cn1nc([C@@H]2CCCO2)cc1NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1 ZINC000788554565 1077199633 /nfs/dbraw/zinc/19/96/33/1077199633.db2.gz IODOBIOEFYXLSG-ZDUSSCGKSA-N 0 2 418.397 2.573 20 0 HFADLN COc1c(C(=O)N(C)C)cc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)nc1 ZINC000789726535 1077762190 /nfs/dbraw/zinc/76/21/90/1077762190.db2.gz JHJOXFRWZKZBJM-UHFFFAOYSA-N 0 2 404.275 2.900 20 0 HFADLN CCOC(=O)c1ncc(NS(=O)(=O)C=Cc2ccccc2Br)[nH]1 ZINC000789738992 1077773415 /nfs/dbraw/zinc/77/34/15/1077773415.db2.gz IDLKWRDBBPGPCG-FPLPWBNLSA-N 0 2 400.254 2.762 20 0 HFADLN CCC[C@H](C)N1C[C@@H](C(=O)Nc2cc(F)cc(CNC(=O)C(F)(F)F)c2)CC1=O ZINC001170165683 1077845266 /nfs/dbraw/zinc/84/52/66/1077845266.db2.gz ZDOLEOSQOJOPGU-AAEUAGOBSA-N 0 2 417.403 2.980 20 0 HFADLN CN1c2ccc(Br)cc2N(C(=O)CC2SC(=N)NC2=O)CC1(C)C ZINC000792555139 1077901523 /nfs/dbraw/zinc/90/15/23/1077901523.db2.gz HSKJASIJDCCHGP-GFCCVEGCSA-N 0 2 411.325 2.567 20 0 HFADLN COC(=O)N1CCC[C@H]([C@H](C)NC(=O)C2=NN(c3ccc(Cl)cc3)CC2=O)C1 ZINC000790037532 1077907033 /nfs/dbraw/zinc/90/70/33/1077907033.db2.gz VWWIZALIMHOFBC-STQMWFEESA-N 0 2 406.870 2.828 20 0 HFADLN Cc1cc(F)c(S(=O)(=O)Nc2ccccc2)cc1NC(=O)C[C@H]1COC(=O)C1 ZINC000790072863 1077922430 /nfs/dbraw/zinc/92/24/30/1077922430.db2.gz VNSOLPQBOIAVQE-CYBMUJFWSA-N 0 2 406.435 2.827 20 0 HFADLN COC(=O)NCCC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2)c(F)cc1C ZINC000790073347 1077922690 /nfs/dbraw/zinc/92/26/90/1077922690.db2.gz SCNOFFYSQDDYBU-UHFFFAOYSA-N 0 2 409.439 2.620 20 0 HFADLN O=C(c1ccccc1[N-]S(=O)(=O)C(F)(F)F)N1CC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000790154258 1077960494 /nfs/dbraw/zinc/96/04/94/1077960494.db2.gz YFICVYPAKIYPBU-CYBMUJFWSA-N 0 2 415.393 2.637 20 0 HFADLN COC(=O)c1c(C)c(NS(=O)(=O)c2cnc(Cl)n2C)ccc1Br ZINC000792702292 1077978194 /nfs/dbraw/zinc/97/81/94/1077978194.db2.gz PTKXGJUDCGJIBS-UHFFFAOYSA-N 0 2 422.688 2.732 20 0 HFADLN CO[C@@]1(C)C[C@@H](OC(=O)c2sccc2S(=O)(=O)Nc2cnn(C)c2)C1(C)C ZINC000747318255 1079575634 /nfs/dbraw/zinc/57/56/34/1079575634.db2.gz RJSNOFHWHQGFKV-DYVFJYSZSA-N 0 2 413.521 2.643 20 0 HFADLN Cc1cc(C(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000747381275 1080470878 /nfs/dbraw/zinc/47/08/78/1080470878.db2.gz VWNRXCLLYFALLM-ZDUSSCGKSA-N 0 2 416.425 2.999 20 0 HFADLN CCOc1ccc([N-]S(=O)(=O)c2cccnc2N2C[C@@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC001164636303 719225033 /nfs/dbraw/zinc/22/50/33/719225033.db2.gz JRGFMXJPMVIBQA-HZPDHXFCSA-N 0 2 404.536 2.810 20 0 HFADLN CCOc1ccc([N-]S(=O)(=O)c2cccnc2N2C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC001164636303 719225034 /nfs/dbraw/zinc/22/50/34/719225034.db2.gz JRGFMXJPMVIBQA-HZPDHXFCSA-N 0 2 404.536 2.810 20 0 HFADLN CCOC(=O)c1cc(S(=O)(=O)Nc2cccc(OC(=O)NC)c2)c(F)cc1C ZINC000793452761 1078176111 /nfs/dbraw/zinc/17/61/11/1078176111.db2.gz KNHHXTGWOGZYSL-UHFFFAOYSA-N 0 2 410.423 2.830 20 0 HFADLN Cn1nc(Br)cc1NS(=O)(=O)c1ccc(OCC(F)(F)F)cc1 ZINC000794060947 1078367834 /nfs/dbraw/zinc/36/78/34/1078367834.db2.gz RSHLSNJXIPWQIK-UHFFFAOYSA-N 0 2 414.203 2.925 20 0 HFADLN COCCCn1c(=O)c2ccc(C(=O)Nc3cc4ccccn4n3)cc2[nH]c1=S ZINC000804376767 1078453697 /nfs/dbraw/zinc/45/36/97/1078453697.db2.gz NTNPBCNSNSFZDL-UHFFFAOYSA-N 0 2 409.471 2.622 20 0 HFADLN C[C@@H]1CSC[C@H]1NC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O ZINC000804502072 1078535817 /nfs/dbraw/zinc/53/58/17/1078535817.db2.gz KJEZKBUMCIUNIP-BDJLRTHQSA-N 0 2 401.513 2.808 20 0 HFADLN C[C@@H]1COCC[C@@H]1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O ZINC000804616773 1078689977 /nfs/dbraw/zinc/68/99/77/1078689977.db2.gz HBXJDVPOZDENCX-UKRRQHHQSA-N 0 2 413.499 2.729 20 0 HFADLN CCc1[nH]nc(C(=O)N2CCCC[C@H]2COC(=O)N(C)CC)c1Br ZINC000805284062 1079009061 /nfs/dbraw/zinc/00/90/61/1079009061.db2.gz OWBRUFVYRUQSPP-NSHDSACASA-N 0 2 401.305 2.818 20 0 HFADLN COc1ccc(CN2CC[C@H](NC(=O)c3cccc(Cl)c3O)C2=O)c(OC)c1 ZINC000805440308 1079065946 /nfs/dbraw/zinc/06/59/46/1079065946.db2.gz FQQLVCLEQGSLHU-INIZCTEOSA-N 0 2 404.850 2.594 20 0 HFADLN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)OCC(=O)c1ccc(C(F)(F)F)cn1 ZINC000805544264 1079132567 /nfs/dbraw/zinc/13/25/67/1079132567.db2.gz WKSOZXZSONQWOH-NSHDSACASA-N 0 2 400.275 2.529 20 0 HFADLN CC[C@@H]1C[C@H](C(=O)N2C[C@H](NC(=O)C(F)(F)F)CC[C@H]2C(F)(F)F)CCO1 ZINC001130417361 1079335634 /nfs/dbraw/zinc/33/56/34/1079335634.db2.gz IQHFMWRUIKDBLN-KKOKHZNYSA-N 0 2 404.351 2.792 20 0 HFADLN CC[C@H]1C[C@H](C(=O)N2C[C@H](NC(=O)C(F)(F)F)CC[C@H]2C(F)(F)F)CCO1 ZINC001130417365 1079335725 /nfs/dbraw/zinc/33/57/25/1079335725.db2.gz IQHFMWRUIKDBLN-WYUUTHIRSA-N 0 2 404.351 2.792 20 0 HFADLN CC1=C(C(=O)N2C[C@H](NC(=O)C(F)(F)F)CC[C@H]2C(F)(F)F)SCCO1 ZINC001130418412 1079337234 /nfs/dbraw/zinc/33/72/34/1079337234.db2.gz UXTZOZLHLQVKBO-BDAKNGLRSA-N 0 2 406.348 2.582 20 0 HFADLN Cn1c(=O)c2ccc(C(=O)OCCc3nnc(-c4ccccc4)o3)cc2[nH]c1=S ZINC000806111498 1079440955 /nfs/dbraw/zinc/44/09/55/1079440955.db2.gz NSXPEZMRNZYBRQ-UHFFFAOYSA-N 0 2 408.439 2.672 20 0 HFADLN N=C1NC(=O)[C@H](CC(=O)N2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)S1 ZINC000787675502 1076890809 /nfs/dbraw/zinc/89/08/09/1076890809.db2.gz YWHYOPQOKMCIMN-SFHVURJKSA-N 0 2 409.511 2.720 20 0 HFADLN CCn1c(=O)c2ccc(C(=O)Nc3cccc(N4CCNC4=O)c3C)cc2[nH]c1=S ZINC000787699618 1076917718 /nfs/dbraw/zinc/91/77/18/1076917718.db2.gz PODHBTWQHZZCNY-UHFFFAOYSA-N 0 2 423.498 2.795 20 0 HFADLN CCc1ccccc1N1CC(=O)C(C(=O)N[C@@H](C)[C@H](O)c2ccc3c(c2)OCO3)=N1 ZINC000787935640 1077002463 /nfs/dbraw/zinc/00/24/63/1077002463.db2.gz OIHAMTKNPDULQS-ZSEKCTLFSA-N 0 2 409.442 2.721 20 0 HFADLN COC(=O)NCCc1ccc(S(=O)(=O)Nc2ncn(C3CCCCC3)n2)s1 ZINC000788095368 1077057298 /nfs/dbraw/zinc/05/72/98/1077057298.db2.gz LTIOALHESPJJNH-UHFFFAOYSA-N 0 2 413.525 2.544 20 0 HFADLN CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNC(=O)[C@@H](NC(=O)OC)C(C)C ZINC000788213080 1077080848 /nfs/dbraw/zinc/08/08/48/1077080848.db2.gz BKPLOALUVPQNSJ-MJGOQNOKSA-N 0 2 416.522 2.606 20 0 HFADLN CC1(C)NC(=O)N(c2cccc(NS(=O)(=O)c3cc(F)c(F)cc3F)c2)C1=O ZINC000788505743 1077185505 /nfs/dbraw/zinc/18/55/05/1077185505.db2.gz XVPUHHVQELXIIF-UHFFFAOYSA-N 0 2 413.377 2.740 20 0 HFADLN C[C@@H]1C[C@@H](O)CN1C(=O)c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O ZINC000788538172 1077192644 /nfs/dbraw/zinc/19/26/44/1077192644.db2.gz BAYVRILVROBWAA-RHSMWYFYSA-N 0 2 409.511 2.523 20 0 HFADLN CC(C)N(CCOCCNC(=O)c1ccc(O)c(F)c1)C(=O)c1ccc(O)c(F)c1 ZINC000788534340 1077205416 /nfs/dbraw/zinc/20/54/16/1077205416.db2.gz QFKPFGULTCDCJA-UHFFFAOYSA-N 0 2 422.428 2.673 20 0 HFADLN O=C(OCCOCCOC(=O)c1c(F)cc(O)cc1F)c1c(F)cc(O)cc1F ZINC000746985418 1077320053 /nfs/dbraw/zinc/32/00/53/1077320053.db2.gz JIHNBAVYJOTIDI-UHFFFAOYSA-N 0 2 418.295 2.685 20 0 HFADLN O=C([N-]S(=O)(=O)c1cnc2ccccc2c1)[C@@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000791963390 1077636200 /nfs/dbraw/zinc/63/62/00/1077636200.db2.gz UHJWOEIWCPRKJK-FQEVSTJZSA-N 0 2 413.474 2.843 20 0 HFADLN O=C([N-]S(=O)(=O)c1cnc2ccccc2c1)[C@@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000791963390 1077636202 /nfs/dbraw/zinc/63/62/02/1077636202.db2.gz UHJWOEIWCPRKJK-FQEVSTJZSA-N 0 2 413.474 2.843 20 0 HFADLN COc1c(C(=O)N(C)C)cc(Cl)cc1S(=O)(=O)Nc1ccnc(Cl)c1 ZINC000789738976 1077773370 /nfs/dbraw/zinc/77/33/70/1077773370.db2.gz ZRQPZAFRPBWMMQ-UHFFFAOYSA-N 0 2 404.275 2.900 20 0 HFADLN CCOC(=O)c1ncc(NS(=O)(=O)C2=Cc3ccc(OC(F)F)cc3CC2)[nH]1 ZINC000789739887 1077774378 /nfs/dbraw/zinc/77/43/78/1077774378.db2.gz ONCOWGYUHGWVTF-UHFFFAOYSA-N 0 2 413.402 2.917 20 0 HFADLN 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