smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1c2ccccc2C(=C2C(=O)[N-]C(=S)NC2=O)C1=O ZINC000005226238 181219208 /nfs/dbraw/zinc/21/92/08/181219208.db2.gz FSWJHJVOUZXSSE-UHFFFAOYSA-N -1 1 315.310 -0.136 10 0 DBAEMM C[C@]1(NC(=S)Nc2n[n-]c(=S)[nH]2)CCS(=O)(=O)C1 ZINC000005677113 181270665 /nfs/dbraw/zinc/27/06/65/181270665.db2.gz CERDQMNELLJQCW-QMMMGPOBSA-N -1 1 307.426 -0.043 10 0 DBAEMM O=C([O-])[C@@H]1C[NH2+]CCN1S(=O)(=O)c1nc2ccccc2[n-]1 ZINC000095073811 304133714 /nfs/dbraw/zinc/13/37/14/304133714.db2.gz HSZCKIYRSZXGRG-JTQLQIEISA-N -1 1 310.335 -0.390 10 0 DBAEMM O=C([O-])[C@@H]1Cc2nc[nH]c2CN1S(=O)(=O)N1CCCCC1 ZINC000092778414 304151055 /nfs/dbraw/zinc/15/10/55/304151055.db2.gz YVYKSCFXMJDGEI-NSHDSACASA-N -1 1 314.367 -0.048 10 0 DBAEMM Nc1n[n-]c(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)n1 ZINC000008015941 374291944 /nfs/dbraw/zinc/29/19/44/374291944.db2.gz QHIGGKYVUVLMDZ-UHFFFAOYSA-N -1 1 321.318 -0.543 10 0 DBAEMM Nc1nc(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)n[n-]1 ZINC000008015941 374291957 /nfs/dbraw/zinc/29/19/57/374291957.db2.gz QHIGGKYVUVLMDZ-UHFFFAOYSA-N -1 1 321.318 -0.543 10 0 DBAEMM Cc1cc(N2CCC[C@@H](NC(=O)c3cnn[nH]3)C2=O)n(C)n1 ZINC000174976645 375494705 /nfs/dbraw/zinc/49/47/05/375494705.db2.gz NGIQFIWEJRZLSH-SECBINFHSA-N -1 1 303.326 -0.228 10 0 DBAEMM O=C([O-])[C@H]1Cc2nc[nH]c2CN1S(=O)(=O)C[C@@H]1CCCO1 ZINC000092778555 304205601 /nfs/dbraw/zinc/20/56/01/304205601.db2.gz XBPYZLDJLKYANJ-GZMMTYOYSA-N -1 1 315.351 -0.270 10 0 DBAEMM C[C@@H](CC1CC1)[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000112707651 378638038 /nfs/dbraw/zinc/63/80/38/378638038.db2.gz ZIWJWYHHWNWOPH-QMMMGPOBSA-N -1 1 301.368 -0.449 10 0 DBAEMM COC[C@@H](C)S(=O)(=O)N1Cc2[nH]cnc2C[C@H]1C(=O)[O-] ZINC000275175356 381733190 /nfs/dbraw/zinc/73/31/90/381733190.db2.gz VZHJGVSKSDIKSS-XCBNKYQSSA-N -1 1 303.340 -0.414 10 0 DBAEMM CC(C)OCCS(=O)(=O)N1Cc2[nH]cnc2C[C@H]1C(=O)[O-] ZINC000093665798 392474497 /nfs/dbraw/zinc/47/44/97/392474497.db2.gz QCLKBBRAGBIDQZ-NSHDSACASA-N -1 1 317.367 -0.024 10 0 DBAEMM COC[C@H](C)S(=O)(=O)N1Cc2[nH]cnc2C[C@H]1C(=O)[O-] ZINC000275175357 293057965 /nfs/dbraw/zinc/05/79/65/293057965.db2.gz VZHJGVSKSDIKSS-XVKPBYJWSA-N -1 1 303.340 -0.414 10 0 DBAEMM O=C([O-])[C@@H]1C[C@@H](OCc2ccc([P@](=O)([O-])O)cc2)C[NH2+]1 ZINC000584609163 337372050 /nfs/dbraw/zinc/37/20/50/337372050.db2.gz BNQWRAWXDPHHCI-KOLCDFICSA-N -1 1 301.235 -0.179 10 0 DBAEMM O=C([O-])[C@@H]1C[C@@H](OCc2ccc([P@@](=O)([O-])O)cc2)C[NH2+]1 ZINC000584609163 337372051 /nfs/dbraw/zinc/37/20/51/337372051.db2.gz BNQWRAWXDPHHCI-KOLCDFICSA-N -1 1 301.235 -0.179 10 0 DBAEMM NC(=O)C[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027349 571766795 /nfs/dbraw/zinc/76/67/95/571766795.db2.gz GRQCSEWEPIHLBI-PWSUYJOCSA-N -1 1 318.333 -0.518 10 0 endogenous,in-man DBAEMM CON1CCC(NS(=O)(=O)c2cc(C(=O)[O-])no2)CC1 ZINC000692097056 976402233 /nfs/dbraw/zinc/40/22/33/976402233.db2.gz HAFVRVDJTYHNNI-UHFFFAOYSA-N -1 1 305.312 -0.323 10 0 DBAEMM CN1CC[C@@](O)(CNS(=O)(=O)c2ccc(C(=O)[O-])s2)C1 ZINC000702593698 977095126 /nfs/dbraw/zinc/09/51/26/977095126.db2.gz MXEYMIPLARQHNN-LLVKDONJSA-N -1 1 320.392 -0.209 10 0 DBAEMM O=C([O-])c1cc(S(=O)(=O)NC[C@@]2(O)CCSC2)on1 ZINC000705363228 977275866 /nfs/dbraw/zinc/27/58/66/977275866.db2.gz KDNITCICDGXZJP-VIFPVBQESA-N -1 1 308.337 -0.481 10 0 DBAEMM Cc1n[nH]c(-n2c(C)c3c(cc2=O)[n-]n(-c2ncccn2)c3=O)n1 ZINC000072446274 191168271 /nfs/dbraw/zinc/16/82/71/191168271.db2.gz OOGGFGCDTXAQTG-UHFFFAOYSA-N -1 1 324.304 -0.005 10 0 DBAEMM Cc1nc(-n2c(C)c3c(cc2=O)[n-]n(-c2ncccn2)c3=O)n[nH]1 ZINC000072446274 191168273 /nfs/dbraw/zinc/16/82/73/191168273.db2.gz OOGGFGCDTXAQTG-UHFFFAOYSA-N -1 1 324.304 -0.005 10 0 DBAEMM COC(=O)C[C@@H](C(=O)OC)[P@](=O)([O-])CN1CCOCC1 ZINC000020220466 291100991 /nfs/dbraw/zinc/10/09/91/291100991.db2.gz XEEGSLBCRBELDI-VIFPVBQESA-N -1 1 309.255 -0.349 10 0 DBAEMM Nc1nc2c(ncn2C[C@H](CF)OC[P@](=O)([O-])O)c(=O)[nH]1 ZINC000001554970 374242084 /nfs/dbraw/zinc/24/20/84/374242084.db2.gz KZUGHQWNFSZLLP-YFKPBYRVSA-N -1 1 321.205 -0.808 10 0 DBAEMM N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000013541954 374409266 /nfs/dbraw/zinc/40/92/66/374409266.db2.gz NPLGQVKZFGJWAI-STQMWFEESA-N -1 1 319.361 -0.252 10 0 DBAEMM Cn1cnc(S(=O)(=O)[N-][C@@H]2CCc3ncnn3C2)c1Cl ZINC000113298991 374962063 /nfs/dbraw/zinc/96/20/63/374962063.db2.gz XCMBIANHVASWPX-SSDOTTSWSA-N -1 1 316.774 -0.042 10 0 DBAEMM Cn1ccnc1-c1cccc(S(N)(=O)=O)c1-c1nnn[n-]1 ZINC000584597016 337374358 /nfs/dbraw/zinc/37/43/58/337374358.db2.gz SLGNPIUKDLPKGY-UHFFFAOYSA-N -1 1 305.323 -0.085 10 0 DBAEMM Cn1ccnc1-c1cccc(S(N)(=O)=O)c1-c1nn[n-]n1 ZINC000584597016 337374359 /nfs/dbraw/zinc/37/43/59/337374359.db2.gz SLGNPIUKDLPKGY-UHFFFAOYSA-N -1 1 305.323 -0.085 10 0 DBAEMM CCN1CCC[C@H]1CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689221669 954646947 /nfs/dbraw/zinc/64/69/47/954646947.db2.gz AYTRRZSUKDXNPP-QWRGUYRKSA-N -1 1 305.400 -0.146 10 0 DBAEMM C[C@@H](CN[C@@H]1CCCCN(CC(=O)[O-])C1=O)S(C)(=O)=O ZINC000699694030 954857506 /nfs/dbraw/zinc/85/75/06/954857506.db2.gz LFBHNNLFJIJGLQ-VHSXEESVSA-N -1 1 306.384 -0.525 10 0 DBAEMM O=C([O-])c1cc(S(=O)(=O)NC[C@]2(O)CCSC2)on1 ZINC000705363227 977276182 /nfs/dbraw/zinc/27/61/82/977276182.db2.gz KDNITCICDGXZJP-SECBINFHSA-N -1 1 308.337 -0.481 10 0 DBAEMM O=C([O-])[C@@H](Cc1cncs1)NS(=O)(=O)c1ncc[nH]1 ZINC000719069704 977991450 /nfs/dbraw/zinc/99/14/50/977991450.db2.gz PBYMTJREPVEZHV-SSDOTTSWSA-N -1 1 302.337 -0.160 10 0 DBAEMM Cc1c(S(=O)(=O)[N-]Cc2ccccc2)c(=O)n(C)c(=O)n1C ZINC000004337672 181099753 /nfs/dbraw/zinc/09/97/53/181099753.db2.gz GLTVFHIBYLEFHC-UHFFFAOYSA-N -1 1 323.374 -0.129 10 0 DBAEMM Cn1cnc(S(=O)(=O)[N-][C@H]2CCc3ncnn3C2)c1Cl ZINC000113298993 374961988 /nfs/dbraw/zinc/96/19/88/374961988.db2.gz XCMBIANHVASWPX-ZETCQYMHSA-N -1 1 316.774 -0.042 10 0 DBAEMM O=C([O-])[C@H]1Cc2nc[nH]c2CN1S(=O)(=O)N1CCCCC1 ZINC000092778413 304205897 /nfs/dbraw/zinc/20/58/97/304205897.db2.gz YVYKSCFXMJDGEI-LLVKDONJSA-N -1 1 314.367 -0.048 10 0 DBAEMM O=C(Cn1[n-]c(=O)ccc1=O)N1CCCC[C@H]1c1nnc[nH]1 ZINC000181370679 379749158 /nfs/dbraw/zinc/74/91/58/379749158.db2.gz GYSOAIPLVQPYHH-VIFPVBQESA-N -1 1 304.310 -0.592 10 0 DBAEMM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-][C@H](CC)C(N)=O ZINC000292125801 380168424 /nfs/dbraw/zinc/16/84/24/380168424.db2.gz NMCRDBMZZVRQOS-SSDOTTSWSA-N -1 1 304.328 -0.871 10 0 DBAEMM O=c1cc(CN2CC[C@@H](N3CCOCC3)C2)nc2cc[n-]n21 ZINC000173987111 382694524 /nfs/dbraw/zinc/69/45/24/382694524.db2.gz MTGLVCAFQOXMDC-CYBMUJFWSA-N -1 1 303.366 -0.071 10 0 DBAEMM C[C@@H](CS(C)(=O)=O)N[C@@H]1CCCCN(CC(=O)[O-])C1=O ZINC000699680309 954855943 /nfs/dbraw/zinc/85/59/43/954855943.db2.gz IRFVSMFZABAKIM-VHSXEESVSA-N -1 1 306.384 -0.525 10 0 DBAEMM O=C([O-])CS(=O)(=O)CCN[C@H]1CC(=O)N(CC2CC2)C1 ZINC000714930422 969078402 /nfs/dbraw/zinc/07/84/02/969078402.db2.gz CXMFINYBJJVSTM-JTQLQIEISA-N -1 1 304.368 -0.914 10 0 DBAEMM O=C([O-])[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCS1(=O)=O ZINC000694633544 976705739 /nfs/dbraw/zinc/70/57/39/976705739.db2.gz DQAMVNICVXQBSG-BDAKNGLRSA-N -1 1 301.324 -0.901 10 0 DBAEMM O=C([O-])C[C@H]1CSCCN1CCN1CCCS1(=O)=O ZINC000695092480 976776299 /nfs/dbraw/zinc/77/62/99/976776299.db2.gz ZBBQHRVBLATELG-JTQLQIEISA-N -1 1 308.425 -0.086 10 0 DBAEMM O=C([O-])c1cc(S(=O)(=O)N[C@H](CO)CC(F)F)on1 ZINC000717787307 977919130 /nfs/dbraw/zinc/91/91/30/977919130.db2.gz SWBJTGJJFZYXGP-BYPYZUCNSA-N -1 1 300.239 -0.333 10 0 DBAEMM Cn1c(N)c(S(=O)(=O)[N-]Cc2ccccc2)c(=O)n(C)c1=O ZINC000004339422 181100180 /nfs/dbraw/zinc/10/01/80/181100180.db2.gz MPNWDQPKYPXORV-UHFFFAOYSA-N -1 1 324.362 -0.855 10 0 DBAEMM Cc1cc(N2CCC[C@H](NC(=O)c3cnn[nH]3)C2=O)n(C)n1 ZINC000174976628 375494399 /nfs/dbraw/zinc/49/43/99/375494399.db2.gz NGIQFIWEJRZLSH-VIFPVBQESA-N -1 1 303.326 -0.228 10 0 DBAEMM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]C1CC(CO)C1 ZINC000595399873 376003503 /nfs/dbraw/zinc/00/35/03/376003503.db2.gz GNVGAMFSDUAJTA-UHFFFAOYSA-N -1 1 303.340 -0.364 10 0 DBAEMM CN1CCO[C@H](CNC(=O)c2nc3ccccc3c(=O)[n-]2)C1 ZINC000104766242 379873700 /nfs/dbraw/zinc/87/37/00/379873700.db2.gz GHZKBFSQQLHODU-SNVBAGLBSA-N -1 1 302.334 -0.017 10 0 DBAEMM NC(=O)C[C@@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027368 571767362 /nfs/dbraw/zinc/76/73/62/571767362.db2.gz GRQCSEWEPIHLBI-ZYHUDNBSSA-N -1 1 318.333 -0.518 10 0 endogenous,in-man DBAEMM CN1C[C@@H](NS(=O)(=O)N2CCC[C@H]2C(=O)[O-])C(C)(C)C1 ZINC000722290735 955195089 /nfs/dbraw/zinc/19/50/89/955195089.db2.gz USCLXZQPMIQVOV-VHSXEESVSA-N -1 1 305.400 -0.290 10 0 DBAEMM CCc1nc(CNS(=O)(=O)N2CCC[C@H]2C(=O)[O-])n[nH]1 ZINC000689254228 968893202 /nfs/dbraw/zinc/89/32/02/968893202.db2.gz GZZBEBKJWKTRTP-ZETCQYMHSA-N -1 1 303.344 -0.750 10 0 DBAEMM O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCS1(=O)=O ZINC000694633547 976705255 /nfs/dbraw/zinc/70/52/55/976705255.db2.gz DQAMVNICVXQBSG-DTWKUNHWSA-N -1 1 301.324 -0.901 10 0 DBAEMM CN1CC[C@](O)(CNS(=O)(=O)c2ccc(C(=O)[O-])s2)C1 ZINC000702593699 977095305 /nfs/dbraw/zinc/09/53/05/977095305.db2.gz MXEYMIPLARQHNN-NSHDSACASA-N -1 1 320.392 -0.209 10 0 DBAEMM C[N@H+]1CC[C@](O)(CNS(=O)(=O)c2c[n-]c(C(=O)[O-])c2)C1 ZINC000702593802 977096596 /nfs/dbraw/zinc/09/65/96/977096596.db2.gz PQEKLDHYFYMASW-NSHDSACASA-N -1 1 303.340 -0.942 10 0 DBAEMM CCN1CC[C@@H](NS(=O)(=O)c2cc(C(=O)[O-])no2)C1=O ZINC000708548174 977435519 /nfs/dbraw/zinc/43/55/19/977435519.db2.gz SBTKTMCIHQYJDG-ZCFIWIBFSA-N -1 1 303.296 -0.728 10 0 DBAEMM NC(=O)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000002561118 374283913 /nfs/dbraw/zinc/28/39/13/374283913.db2.gz GRQCSEWEPIHLBI-JQWIXIFHSA-N -1 1 318.333 -0.518 10 0 endogenous,in-man DBAEMM CCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1nn[n-]n1 ZINC000044927626 378042345 /nfs/dbraw/zinc/04/23/45/378042345.db2.gz CKGMYAMCRKSETR-MRVPVSSYSA-N -1 1 302.360 -0.980 10 0 DBAEMM C[C@H](CC1CC1)[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000112707652 378637971 /nfs/dbraw/zinc/63/79/71/378637971.db2.gz ZIWJWYHHWNWOPH-MRVPVSSYSA-N -1 1 301.368 -0.449 10 0 DBAEMM CC(=O)NC1CN(C(=O)Cc2c(C)nc3cc(=O)[n-]n3c2C)C1 ZINC000191479634 519647738 /nfs/dbraw/zinc/64/77/38/519647738.db2.gz DSNAJIUCAVENPE-UHFFFAOYSA-N -1 1 317.349 -0.471 10 0 DBAEMM O=C([O-])CS(=O)(=O)CCNC[C@@H]1CCCCS1(=O)=O ZINC000694127912 954773476 /nfs/dbraw/zinc/77/34/76/954773476.db2.gz DGFUVJZZOCABNU-VIFPVBQESA-N -1 1 313.397 -0.957 10 0 DBAEMM CCS(=O)(=O)CCN[C@@H]1CCCCN(CC(=O)[O-])C1=O ZINC000699680054 954856221 /nfs/dbraw/zinc/85/62/21/954856221.db2.gz HVRMVHMHXPCAAY-SNVBAGLBSA-N -1 1 306.384 -0.524 10 0 DBAEMM C[C@@H](CN[C@H]1CCCCN(CC(=O)[O-])C1=O)S(C)(=O)=O ZINC000699694027 954856914 /nfs/dbraw/zinc/85/69/14/954856914.db2.gz LFBHNNLFJIJGLQ-UWVGGRQHSA-N -1 1 306.384 -0.525 10 0 DBAEMM COC(=O)CCN(CC(=O)[O-])CC1(CS(C)(=O)=O)CC1 ZINC000715709589 969082765 /nfs/dbraw/zinc/08/27/65/969082765.db2.gz MWEXJBOVXIOTMP-UHFFFAOYSA-N -1 1 307.368 -0.239 10 0 DBAEMM COC[C@H](NC(=O)[C@@H](N)C[N@@H+](C)Cc1ccccc1)C(=O)[O-] ZINC000702411724 977083578 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