smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)c1ccc([C@@H]2CCCN2Cc2ccc(-n3ccnc3)cc2)s1 ZINC000023429548 695662044 /nfs/dbraw/zinc/66/20/44/695662044.db2.gz YUILBTFWZQZJIR-INIZCTEOSA-N 0 1 352.463 3.370 50 0 FGAAMN Cc1sc2ccc(Cl)cc2c1S(=O)(=O)N[C@@H](C)c1nnc[nH]1 ZINC000128952337 700781491 /nfs/dbraw/zinc/78/14/91/700781491.db2.gz CURDUYHWHVMECY-ZETCQYMHSA-N 0 1 356.860 3.021 50 0 FGAAMN C[C@H]1CCc2c(sc3ncnc(N4CCN(C[C@@H]5CCCO5)CC4)c32)C1 ZINC000009114737 721908821 /nfs/dbraw/zinc/90/88/21/721908821.db2.gz SWEZCMWWNROFOA-GJZGRUSLSA-N 0 1 372.538 3.117 50 0 FGAAMN O=C(c1cccc(F)c1)c1cccc(CN2CCC3(CC2)OCCO3)c1 ZINC000002515232 204042109 /nfs/dbraw/zinc/04/21/09/204042109.db2.gz BKFSHGJQWRGFNT-UHFFFAOYSA-N 0 1 355.409 3.396 50 0 FGAAMN O=C(c1ccc(F)cc1)c1cccc(CN2CCC3(CC2)OCCO3)c1 ZINC000002515233 204042765 /nfs/dbraw/zinc/04/27/65/204042765.db2.gz AGVWNUNOPCPYFI-UHFFFAOYSA-N 0 1 355.409 3.396 50 0 FGAAMN CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1CCCCC1 ZINC000002310735 204032493 /nfs/dbraw/zinc/03/24/93/204032493.db2.gz OVTWUXLSTLBFPI-GFCCVEGCSA-N 0 1 361.417 3.297 50 0 FGAAMN CSCCc1nc(SCC(=O)Nc2ccc(Cl)cn2)[nH]c1C ZINC000004632337 204151420 /nfs/dbraw/zinc/15/14/20/204151420.db2.gz VTIZWJLBRJFVGC-UHFFFAOYSA-N 0 1 356.904 3.403 50 0 FGAAMN O=C(C1CCN(Cc2ccccc2F)CC1)N(CCO)Cc1ccccc1 ZINC000004725531 204158652 /nfs/dbraw/zinc/15/86/52/204158652.db2.gz NXUNAOKFTHZVRJ-UHFFFAOYSA-N 0 1 370.468 3.059 50 0 FGAAMN CC[C@H]1CCCCN1CC(=O)Nc1c(C(=O)OC)[nH]c2cccc(C)c21 ZINC000005478490 204210456 /nfs/dbraw/zinc/21/04/56/204210456.db2.gz FGNFHDNZLFXKRC-AWEZNQCLSA-N 0 1 357.454 3.466 50 0 FGAAMN CCOC(=O)c1sc2ncn3nc(-c4cc(C5CC5)n[nH]4)nc3c2c1C ZINC000006265599 204243715 /nfs/dbraw/zinc/24/37/15/204243715.db2.gz COBBTNXZFCSBAM-UHFFFAOYSA-N 0 1 368.422 3.092 50 0 FGAAMN C[N@@H+](CCOc1ccccc1)CC(=O)[N-]C(=O)c1ccc(C(C)(C)C)cc1 ZINC000006879280 204280159 /nfs/dbraw/zinc/28/01/59/204280159.db2.gz GETZQKQJMULECM-UHFFFAOYSA-N 0 1 368.477 3.251 50 0 FGAAMN Nc1cc(N)nc(SCC(=O)Nc2ccc3oc4ccccc4c3c2)n1 ZINC000007045314 204287537 /nfs/dbraw/zinc/28/75/37/204287537.db2.gz UZWPGBLHIOJMIZ-UHFFFAOYSA-N 0 1 365.418 3.271 50 0 FGAAMN CN(C)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccccc1 ZINC000006660820 204260014 /nfs/dbraw/zinc/26/00/14/204260014.db2.gz MCBQZXPKGNLOKY-SFHVURJKSA-N 0 1 366.392 3.039 50 0 FGAAMN CC(C)n1nccc1NC(=O)[C@H](C)Sc1nc(-c2cccs2)n[nH]1 ZINC000008230521 204322740 /nfs/dbraw/zinc/32/27/40/204322740.db2.gz VFADPOLBGVHNIU-JTQLQIEISA-N 0 1 362.484 3.430 50 0 FGAAMN COc1ccc2nc(SCc3cc(=O)n4c(C)cccc4n3)[nH]c2c1 ZINC000008778608 204345795 /nfs/dbraw/zinc/34/57/95/204345795.db2.gz WDWNRDYZODCHDU-UHFFFAOYSA-N 0 1 352.419 3.180 50 0 FGAAMN COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)NCc3cccs3)n2)cc1 ZINC000009479789 204369407 /nfs/dbraw/zinc/36/94/07/204369407.db2.gz YZAFBODLDDTLDA-LLVKDONJSA-N 0 1 374.491 3.339 50 0 FGAAMN CC1(C)Cc2c(sc3nc(=O)n4nc(Cc5ccccc5)[nH]c4c23)CO1 ZINC000009481572 204369688 /nfs/dbraw/zinc/36/96/88/204369688.db2.gz JSJGFBWROONWJM-UHFFFAOYSA-N 0 1 366.446 3.074 50 0 FGAAMN CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc(CSC)c2)c1 ZINC000008745879 204343054 /nfs/dbraw/zinc/34/30/54/204343054.db2.gz NHKMKCUODBEHNR-UHFFFAOYSA-N 0 1 365.476 3.301 50 0 FGAAMN CCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1 ZINC000040478386 205071135 /nfs/dbraw/zinc/07/11/35/205071135.db2.gz WFUDTDNCVYLOQF-UHFFFAOYSA-N 0 1 361.829 3.145 50 0 FGAAMN C[C@@H]1CN(Cc2ccc(CNC(=O)c3cc(Cl)c[nH]3)cc2)C[C@@H](C)O1 ZINC000047539055 205147894 /nfs/dbraw/zinc/14/78/94/205147894.db2.gz PLNZCBRARDNODB-ZIAGYGMSSA-N 0 1 361.873 3.207 50 0 FGAAMN Cc1c(-c2cc(C(=O)N(Cc3ccco3)[C@H](C)C(C)C)n[nH]2)cnn1C ZINC000055309589 205214886 /nfs/dbraw/zinc/21/48/86/205214886.db2.gz CKJMTPCNSNEOME-CYBMUJFWSA-N 0 1 355.442 3.399 50 0 FGAAMN O=c1oc2ccccc2n1CCN(Cc1ccsc1)C[C@H]1CCCO1 ZINC000055344548 205216618 /nfs/dbraw/zinc/21/66/18/205216618.db2.gz 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FGAAMN Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1cc(-c2ccccc2O)[nH]n1 ZINC000067842410 205396218 /nfs/dbraw/zinc/39/62/18/205396218.db2.gz UOUZYNVWDFUEHC-INIZCTEOSA-N 0 1 352.394 3.364 50 0 FGAAMN Cc1n[nH]c(CCC(=O)N2CCC[C@H](CCc3c(F)cccc3F)C2)n1 ZINC000071754567 205441764 /nfs/dbraw/zinc/44/17/64/205441764.db2.gz ZZFWJCSBQHZIJR-CQSZACIVSA-N 0 1 362.424 3.195 50 0 FGAAMN O=C(CN1CCC[C@H](c2ccccc2)C1)NCCSc1ccccn1 ZINC000095388245 205750288 /nfs/dbraw/zinc/75/02/88/205750288.db2.gz IPSQRPGKZARQIR-SFHVURJKSA-N 0 1 355.507 3.170 50 0 FGAAMN Cc1ccc2cc(CN3CCN(C)[C@@H](CO)C3)c(-c3cccs3)nc2c1 ZINC000106944479 206018422 /nfs/dbraw/zinc/01/84/22/206018422.db2.gz SAIFSOLHPIXFGC-GOSISDBHSA-N 0 1 367.518 3.380 50 0 FGAAMN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc3ccccc32)NC(=O)N1 ZINC000001080978 206229542 /nfs/dbraw/zinc/22/95/42/206229542.db2.gz MBURMAKTUZLSEP-KXBFYZLASA-N 0 1 366.417 3.190 50 0 FGAAMN CCOC(=O)C1CCN(CCOc2cccc(Br)c2)CC1 ZINC000006702039 206243056 /nfs/dbraw/zinc/24/30/56/206243056.db2.gz 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ZINC000215003311 206342523 /nfs/dbraw/zinc/34/25/23/206342523.db2.gz USDGFBPOFDZKIR-QGZVFWFLSA-N 0 1 354.498 3.426 50 0 FGAAMN Cc1nc(C2CCN(Cc3coc(-c4ccccc4)n3)CC2)cc(=O)[nH]1 ZINC000215696540 206350603 /nfs/dbraw/zinc/35/06/03/206350603.db2.gz CVZYZEFIAILNPR-UHFFFAOYSA-N 0 1 350.422 3.113 50 0 FGAAMN Cc1ccc([C@H](CNC(=O)c2ccccc2Cl)N2CCN(C)CC2)cc1 ZINC000022582377 206380300 /nfs/dbraw/zinc/38/03/00/206380300.db2.gz SVZARGANCKUBDV-FQEVSTJZSA-N 0 1 371.912 3.367 50 0 FGAAMN Cc1cc(C)n(-c2ccc(C(=O)NCCc3n[nH]c4c3CCCC4)cc2)n1 ZINC000244898947 206560254 /nfs/dbraw/zinc/56/02/54/206560254.db2.gz ZELDCFLPMDTWGK-UHFFFAOYSA-N 0 1 363.465 3.064 50 0 FGAAMN COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)N(C(C)=O)CCC2 ZINC000005252354 132256565 /nfs/dbraw/zinc/25/65/65/132256565.db2.gz BDDBLIVRXUULGA-UHFFFAOYSA-N 0 1 374.462 3.104 50 0 FGAAMN CC(C)C[C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)n1cccc1 ZINC000253409174 132293256 /nfs/dbraw/zinc/29/32/56/132293256.db2.gz LMNJDPXNYICPRM-HXUWFJFHSA-N 0 1 354.498 3.466 50 0 FGAAMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c(C)[nH]1 ZINC000001151813 132380490 /nfs/dbraw/zinc/38/04/90/132380490.db2.gz PWGQVUBEJCWHCM-VGOFMYFVSA-N 0 1 373.865 3.425 50 0 FGAAMN Cc1ccccc1N1CCN(C(=O)c2cc(-c3cccs3)[nH]n2)CC1 ZINC000051315822 136124004 /nfs/dbraw/zinc/12/40/04/136124004.db2.gz VTKOLFSMCFBJLL-UHFFFAOYSA-N 0 1 352.463 3.409 50 0 FGAAMN Cc1ccc(-c2cc(=O)[nH]c(N3CCN(Cc4ccccc4)CC3)n2)cc1 ZINC000054253563 136125289 /nfs/dbraw/zinc/12/52/89/136125289.db2.gz OIUKWJABXXKFMX-UHFFFAOYSA-N 0 1 360.461 3.068 50 0 FGAAMN Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000072139241 136142295 /nfs/dbraw/zinc/14/22/95/136142295.db2.gz PCOOKAJERDEEHE-KRWDZBQOSA-N 0 1 353.466 3.153 50 0 FGAAMN Cc1ccc2nc(N3CCC[C@@H](O)C3)c(CN3CCC(F)CC3)cc2c1 ZINC000072428886 136146825 /nfs/dbraw/zinc/14/68/25/136146825.db2.gz KMOZYEBJPVWHAV-LJQANCHMSA-N 0 1 357.473 3.438 50 0 FGAAMN CC[C@H](c1[nH]nc2c1CN(c1ncnc3nc[nH]c31)CC2)c1ccccc1 ZINC000023506979 136153131 /nfs/dbraw/zinc/15/31/31/136153131.db2.gz NRIXOMXORUTMRY-AWEZNQCLSA-N 0 1 359.437 3.181 50 0 FGAAMN COc1cccc([C@@H]2NC(=O)N=C(C)C2C(=O)OCCc2ccccc2)c1 ZINC000000706479 493770082 /nfs/dbraw/zinc/77/00/82/493770082.db2.gz FUSJARPQFIHEPN-IBGZPJMESA-N 0 1 366.417 3.109 50 0 FGAAMN Cc1ccc(-c2n[nH]c(S[C@H]3CC(=O)N(c4ccccc4)C3=O)n2)cc1 ZINC000001296879 493791411 /nfs/dbraw/zinc/79/14/11/493791411.db2.gz OZEQUKMUNFRRNC-HNNXBMFYSA-N 0 1 364.430 3.204 50 0 FGAAMN COc1ccc(NC(=O)CCN2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000004628927 493884480 /nfs/dbraw/zinc/88/44/80/493884480.db2.gz RTJHSOUFHCGGJF-UHFFFAOYSA-N 0 1 373.884 3.499 50 0 FGAAMN C[C@H]1CCCC[C@H]1N(C)C(=O)CCn1c(=O)c2ccccc2[nH]c1=S ZINC000031383034 493941068 /nfs/dbraw/zinc/94/10/68/493941068.db2.gz RBKYRMQYRWKIBL-XJKSGUPXSA-N 0 1 359.495 3.486 50 0 FGAAMN Cc1cccc(O[C@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1C ZINC000031701500 493956584 /nfs/dbraw/zinc/95/65/84/493956584.db2.gz ZNWIQSQGSTUWKM-GOSISDBHSA-N 0 1 367.493 3.461 50 0 FGAAMN CN(C(=O)c1ccc(S(=O)(=O)Nc2ccncc2)cc1)c1ccccc1 ZINC000032144447 493976083 /nfs/dbraw/zinc/97/60/83/493976083.db2.gz YRLPNRUCAOIDIS-UHFFFAOYSA-N 0 1 367.430 3.159 50 0 FGAAMN C[C@H](c1ccccc1)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000006982855 493992153 /nfs/dbraw/zinc/99/21/53/493992153.db2.gz BKZUBJVALYJGNV-QGZVFWFLSA-N 0 1 353.466 3.155 50 0 FGAAMN CCOc1ccccc1C(=O)Nc1ccccc1N1CCN(CC)CC1 ZINC000032504922 493994161 /nfs/dbraw/zinc/99/41/61/493994161.db2.gz PVRLKJYERWKKIL-UHFFFAOYSA-N 0 1 353.466 3.480 50 0 FGAAMN COc1ccc(OC)c([C@@H](C)NC(=O)CN2CC[C@H](c3ccccc3)C2)c1 ZINC000069653550 493994336 /nfs/dbraw/zinc/99/43/36/493994336.db2.gz NQKGSYMYCQFZPB-AEFFLSMTSA-N 0 1 368.477 3.371 50 0 FGAAMN O=C(Nc1nc(-c2ccccn2)n[nH]1)c1csc(-c2cccs2)n1 ZINC000032934779 494031006 /nfs/dbraw/zinc/03/10/06/494031006.db2.gz YPMIIDSKGPYILF-UHFFFAOYSA-N 0 1 354.420 3.304 50 0 FGAAMN Cc1ccc(Cc2nc(CCNC(=O)Nc3cc(F)ccc3F)n[nH]2)cc1 ZINC000033062580 494040969 /nfs/dbraw/zinc/04/09/69/494040969.db2.gz 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/nfs/dbraw/zinc/25/25/51/220252551.db2.gz LOJQGJUWZYJAAE-IBGZPJMESA-N 0 1 374.912 3.206 50 0 FGAAMN COc1cc(OC)c2[nH]c(C)c(CN3CCc4ccccc4C3)c(=O)c2c1 ZINC000019793730 220295809 /nfs/dbraw/zinc/29/58/09/220295809.db2.gz IDJVRDHDPAPUKC-UHFFFAOYSA-N 0 1 364.445 3.412 50 0 FGAAMN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)Nc1ccc(OCC)cc1 ZINC000020574865 220334540 /nfs/dbraw/zinc/33/45/40/220334540.db2.gz XKPHVTNAGAIOIX-UHFFFAOYSA-N 0 1 366.439 3.008 50 0 FGAAMN CCOc1ccc([C@](C)(O)[C@H](CN2CCOCC2)c2ccccc2)cc1 ZINC000020756508 220340350 /nfs/dbraw/zinc/34/03/50/220340350.db2.gz IKRGSJYJHZMUTM-YADHBBJMSA-N 0 1 355.478 3.409 50 0 FGAAMN C[C@@H](NC(=S)NC1CCCCC1)[C@@H](c1ccccc1)N1CCN(C)CC1 ZINC000022027282 220373798 /nfs/dbraw/zinc/37/37/98/220373798.db2.gz VKSBBIVKECNHLR-XLIONFOSSA-N 0 1 374.598 3.160 50 0 FGAAMN Cc1ccc([C@@H](CNC(=O)c2ccc(C)c(C)c2)N2CCN(C)CC2)cc1 ZINC000022582494 220390815 /nfs/dbraw/zinc/39/08/15/220390815.db2.gz RYFIQHJQIVAVFE-JOCHJYFZSA-N 0 1 365.521 3.330 50 0 FGAAMN 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Cc1cccc(NC(=O)CCN[C@@H](C(=O)N(C)C)c2ccccc2)c1C ZINC000065436107 221219649 /nfs/dbraw/zinc/21/96/49/221219649.db2.gz XHSKWLGHKFZDBM-HXUWFJFHSA-N 0 1 353.466 3.051 50 0 FGAAMN O=S(=O)(Nc1ccc2nc(-c3ccncc3)[nH]c2c1)c1ccccc1 ZINC000071280832 221338340 /nfs/dbraw/zinc/33/83/40/221338340.db2.gz AKHWREIXQJZQCE-UHFFFAOYSA-N 0 1 350.403 3.426 50 0 FGAAMN Cc1cc(-c2nn(C)c(Cl)c2CN2CCC3(CCCO3)CC2)no1 ZINC000071764343 221370404 /nfs/dbraw/zinc/37/04/04/221370404.db2.gz XHVFXERLYQKZJA-UHFFFAOYSA-N 0 1 350.850 3.182 50 0 FGAAMN CN(C[C@H]1CCCCO1)c1nc(-c2c[nH]c3ccccc23)nc2c1CNC2 ZINC000072148364 221426588 /nfs/dbraw/zinc/42/65/88/221426588.db2.gz OUJGFFIFJFUPEE-CQSZACIVSA-N 0 1 363.465 3.233 50 0 FGAAMN O=S1(=O)C=C[C@@H](NC2CCN(c3cccc(-c4ccccc4)c3)CC2)C1 ZINC000082039676 132193224 /nfs/dbraw/zinc/19/32/24/132193224.db2.gz SKVJNKCFNFMTGJ-HXUWFJFHSA-N 0 1 368.502 3.223 50 0 FGAAMN Cc1c(C(=O)N2CCN(c3ccc(C)cc3)C(=O)C2)n[nH]c1-c1ccccc1 ZINC000082125800 132196500 /nfs/dbraw/zinc/19/65/00/132196500.db2.gz 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