smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(OC[C@@H](O)C[N-]S(=O)(=O)c2c[nH]cn2)c1 ZINC000159948504 237081802 /nfs/dbraw/zinc/08/18/02/237081802.db2.gz IKDILYPTYCFGQW-NSHDSACASA-N -1 3 311.363 0.436 20 70 DCIDHM COCCNC(=O)CNC(=O)Cc1ccc([O-])cc1Cl ZINC000160026686 396072449 /nfs/dbraw/zinc/07/24/49/396072449.db2.gz XXBMEOQEVADFJK-UHFFFAOYSA-N -1 3 300.742 0.467 20 70 DCIDHM Cc1nc(S(=O)(=O)[N-]C[C@@H](O)c2cccc(F)c2)cn1C ZINC000160076370 527012473 /nfs/dbraw/zinc/01/24/73/527012473.db2.gz UHSQCPLFJDZWCW-GFCCVEGCSA-N -1 3 313.354 0.880 20 70 DCIDHM CC(C)NC(=O)C[N-]S(=O)(=O)Cc1c(F)cccc1F ZINC000160221821 291237432 /nfs/dbraw/zinc/23/74/32/291237432.db2.gz FATNWWKJINFVNN-UHFFFAOYSA-N -1 3 306.334 0.909 20 70 DCIDHM Cc1ccc(-c2nnc(NC(=O)[C@H]3CCS(=O)(=O)C3)[n-]2)o1 ZINC000160325073 416008138 /nfs/dbraw/zinc/00/81/38/416008138.db2.gz HMTAXBMXSSOXHC-QMMMGPOBSA-N -1 3 310.335 0.746 20 70 DCIDHM Cc1ccc(-c2n[n-]c(NC(=O)[C@H]3CCS(=O)(=O)C3)n2)o1 ZINC000160325073 416008140 /nfs/dbraw/zinc/00/81/40/416008140.db2.gz HMTAXBMXSSOXHC-QMMMGPOBSA-N -1 3 310.335 0.746 20 70 DCIDHM Cc1ccc(-c2nc(NC(=O)[C@H]3CCS(=O)(=O)C3)n[n-]2)o1 ZINC000160325073 416008142 /nfs/dbraw/zinc/00/81/42/416008142.db2.gz HMTAXBMXSSOXHC-QMMMGPOBSA-N -1 3 310.335 0.746 20 70 DCIDHM CS(=O)(=O)[C@H]1CSCCN1C(=O)c1ccc(O)cc1[O-] ZINC000218554976 295554235 /nfs/dbraw/zinc/55/42/35/295554235.db2.gz SNKHFLIHBUTADL-NSHDSACASA-N -1 3 317.388 0.658 20 70 DCIDHM Cc1cccc(C(=O)NC[C@@H]2CCN(S(C)(=O)=O)C2)c1[O-] ZINC000159634882 524197804 /nfs/dbraw/zinc/19/78/04/524197804.db2.gz XKVUCTXDFYZKRH-NSHDSACASA-N -1 3 312.391 0.712 20 70 DCIDHM C[C@H](CO)N(C)C(=O)c1ccc(F)c([N-]S(C)(=O)=O)c1 ZINC000160584786 524539169 /nfs/dbraw/zinc/53/91/69/524539169.db2.gz HBSZMCIVKWWICE-MRVPVSSYSA-N -1 3 304.343 0.650 20 70 DCIDHM O=S(=O)([N-][C@@H](CO)Cc1c[nH]c2ccccc12)c1c[nH]cn1 ZINC000161267826 237094916 /nfs/dbraw/zinc/09/49/16/237094916.db2.gz RCJIFRIXYFQDJL-LLVKDONJSA-N -1 3 320.374 0.773 20 70 DCIDHM Cc1noc(C)c1S(=O)(=O)[N-]CC1CCN(CCO)CC1 ZINC000161394157 237095219 /nfs/dbraw/zinc/09/52/19/237095219.db2.gz NEVPZWRKMVDRTA-UHFFFAOYSA-N -1 3 317.411 0.274 20 70 DCIDHM CC(C)[C@H](O)CNC(=O)c1ccc(F)c([N-]S(C)(=O)=O)c1 ZINC000159769540 519823671 /nfs/dbraw/zinc/82/36/71/519823671.db2.gz QXYVTPHHKNNKEA-GFCCVEGCSA-N -1 3 318.370 0.944 20 70 DCIDHM CN1CC[C@@H]([N-]S(=O)(=O)c2ccc(Cl)cc2F)C1=O ZINC000160475268 523967863 /nfs/dbraw/zinc/96/78/63/523967863.db2.gz KTBPZOOESZLALF-SECBINFHSA-N -1 3 306.746 0.988 20 70 DCIDHM Cn1cnc(S(=O)(=O)[N-][C@@H]2CCN(c3ccccn3)C2)c1 ZINC000218106442 395841546 /nfs/dbraw/zinc/84/15/46/395841546.db2.gz MFMBILAGGHIOLI-LLVKDONJSA-N -1 3 307.379 0.372 20 70 DCIDHM COCCNC(=O)C[N-]C(=O)C(F)(F)c1ccc(OC)cc1 ZINC000160864817 523894262 /nfs/dbraw/zinc/89/42/62/523894262.db2.gz IUPSVOLIKKBRKC-UHFFFAOYSA-N -1 3 316.304 0.666 20 70 DCIDHM Cc1ccc([O-])c(CN2CCN(C(=O)[C@H]3CCCO3)CC2)n1 ZINC000160976603 525343294 /nfs/dbraw/zinc/34/32/94/525343294.db2.gz JSCZXACOAYEZIH-OAHLLOKOSA-N -1 3 305.378 0.919 20 70 DCIDHM CN1C[C@H]([N-]S(=O)(=O)c2cc(F)cc(F)c2)CCC1=O ZINC000160074620 524025886 /nfs/dbraw/zinc/02/58/86/524025886.db2.gz CEDIIUFDGJMJPQ-SNVBAGLBSA-N -1 3 304.318 0.864 20 70 DCIDHM Cc1noc(C)c1S(=O)(=O)[N-]C[C@@H](O)COCC1CC1 ZINC000160668459 237083391 /nfs/dbraw/zinc/08/33/91/237083391.db2.gz VXQPELOTFHITCY-LLVKDONJSA-N -1 3 304.368 0.357 20 70 DCIDHM CCn1cc(S(=O)(=O)[N-]C[C@](C)(O)CCOC)nc1C ZINC000218076350 395841343 /nfs/dbraw/zinc/84/13/43/395841343.db2.gz KPFXQODGZANNJN-GFCCVEGCSA-N -1 3 305.400 0.277 20 70 DCIDHM CC(=O)NCc1ccc(S(=O)(=O)[N-]C[C@H](C)CO)s1 ZINC000159730600 519678205 /nfs/dbraw/zinc/67/82/05/519678205.db2.gz VEVRHVYYPWCRRM-QMMMGPOBSA-N -1 3 306.409 0.291 20 70 DCIDHM C[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000159783582 525288273 /nfs/dbraw/zinc/28/82/73/525288273.db2.gz ONSROKVTWRPTOX-RTXFEEFZSA-N -1 3 301.346 0.989 20 70 DCIDHM C[C@@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)c1nc(=O)[nH][n-]1 ZINC000159372657 291234558 /nfs/dbraw/zinc/23/45/58/291234558.db2.gz XPGNOQXNICUAEA-PWSUYJOCSA-N -1 3 301.350 0.348 20 70 DCIDHM CN1CC[C@H]([N-]S(=O)(=O)c2ccc(F)cc2Cl)C1=O ZINC000160493032 523988760 /nfs/dbraw/zinc/98/87/60/523988760.db2.gz YDZYCORTCAJEPB-VIFPVBQESA-N -1 3 306.746 0.988 20 70 DCIDHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N[C@@H]1CCC[C@H]1O ZINC000161281728 291240962 /nfs/dbraw/zinc/24/09/62/291240962.db2.gz NIDFZJDPTNMMBB-CHWSQXEVSA-N -1 3 317.345 0.110 20 70 DCIDHM Cc1ccc(-c2nnc(NC(=O)[C@@H]3CCS(=O)(=O)C3)[n-]2)o1 ZINC000160324977 416006869 /nfs/dbraw/zinc/00/68/69/416006869.db2.gz HMTAXBMXSSOXHC-MRVPVSSYSA-N -1 3 310.335 0.746 20 70 DCIDHM Cc1ccc(-c2n[n-]c(NC(=O)[C@@H]3CCS(=O)(=O)C3)n2)o1 ZINC000160324977 416006873 /nfs/dbraw/zinc/00/68/73/416006873.db2.gz HMTAXBMXSSOXHC-MRVPVSSYSA-N -1 3 310.335 0.746 20 70 DCIDHM Cc1ccc(-c2nc(NC(=O)[C@@H]3CCS(=O)(=O)C3)n[n-]2)o1 ZINC000160324977 416006877 /nfs/dbraw/zinc/00/68/77/416006877.db2.gz HMTAXBMXSSOXHC-MRVPVSSYSA-N -1 3 310.335 0.746 20 70 DCIDHM COC[C@@H](O)C[N-]S(=O)(=O)Cc1cc(Cl)ccc1F ZINC000160898214 416009309 /nfs/dbraw/zinc/00/93/09/416009309.db2.gz DCPGVKNOAGJHPW-JTQLQIEISA-N -1 3 311.762 0.906 20 70 DCIDHM Cc1cccc(C(=O)NC[C@H]2CCN(S(C)(=O)=O)C2)c1[O-] ZINC000159635009 524199677 /nfs/dbraw/zinc/19/96/77/524199677.db2.gz XKVUCTXDFYZKRH-LLVKDONJSA-N -1 3 312.391 0.712 20 70 DCIDHM O=S(=O)(Cc1ccon1)[N-]C[C@H](O)c1cccc(F)c1 ZINC000160049222 527199672 /nfs/dbraw/zinc/19/96/72/527199672.db2.gz PZPWGUWYFPQIIR-LBPRGKRZSA-N -1 3 300.311 0.967 20 70 DCIDHM Cn1cc(S(=O)(=O)[N-]CCSCCCO)nc1Cl ZINC000161316174 527289248 /nfs/dbraw/zinc/28/92/48/527289248.db2.gz RIAZCOFVNQEZDW-UHFFFAOYSA-N -1 3 313.832 0.467 20 70 DCIDHM O=S(=O)([N-]C[C@@H](O)COc1ccc(F)cc1)c1c[nH]cn1 ZINC000159997338 237082095 /nfs/dbraw/zinc/08/20/95/237082095.db2.gz MMSPIXVPSSQSSV-SNVBAGLBSA-N -1 3 315.326 0.267 20 70 DCIDHM CCc1cc(=O)[n-]c(CN2CCN(C(=O)[C@H]3CCCO3)CC2)n1 ZINC000160530460 523831515 /nfs/dbraw/zinc/83/15/15/523831515.db2.gz UDBIUBMWFMKQBL-CYBMUJFWSA-N -1 3 320.393 0.568 20 70 DCIDHM CN1CC[C@@H]([N-]S(=O)(=O)c2ccc(F)cc2Cl)C1=O ZINC000160493166 523967939 /nfs/dbraw/zinc/96/79/39/523967939.db2.gz YDZYCORTCAJEPB-SECBINFHSA-N -1 3 306.746 0.988 20 70 DCIDHM CSC[C@](C)(O)CNC(=O)CCc1c(C)nc(C)[n-]c1=O ZINC000217674698 395840004 /nfs/dbraw/zinc/84/00/04/395840004.db2.gz UMOHWEMKGLHOGJ-CQSZACIVSA-N -1 3 313.423 0.550 20 70 DCIDHM CS(=O)(=O)[N-]c1ccc(C(=O)N[C@@H]2CCC[C@@H]2CO)cc1 ZINC000217907157 261152443 /nfs/dbraw/zinc/15/24/43/261152443.db2.gz IUWRVZJGJIKVES-DGCLKSJQSA-N -1 3 312.391 0.949 20 70 DCIDHM O=C(NCCCNS(=O)(=O)CCCF)c1cccc([O-])c1 ZINC000160737599 396075551 /nfs/dbraw/zinc/07/55/51/396075551.db2.gz HGRPSIDMPKUKSD-UHFFFAOYSA-N -1 3 318.370 0.791 20 70 DCIDHM Cn1[n-]c(=O)c2c1nc(C1CC1)cc2C(=O)N1CCNCC1 ZINC000159433165 534665144 /nfs/dbraw/zinc/66/51/44/534665144.db2.gz LYYFQXGQHZNWOB-UHFFFAOYSA-N -1 3 301.350 0.184 20 70 DCIDHM CCc1cc(=O)[n-]c(CN2CCN(CC(=O)NC3CC3)CC2)n1 ZINC000160578878 523833486 /nfs/dbraw/zinc/83/34/86/523833486.db2.gz ODWNGMJZTYDKRG-UHFFFAOYSA-N -1 3 319.409 0.141 20 70 DCIDHM Cc1ccc(-c2nnc(NC(=O)C3=NN(C)C(=O)CC3)[n-]2)o1 ZINC000160418437 525846721 /nfs/dbraw/zinc/84/67/21/525846721.db2.gz FBWWZFYDWDXSAE-UHFFFAOYSA-N -1 3 302.294 0.920 20 70 DCIDHM Cc1ccc(-c2n[n-]c(NC(=O)C3=NN(C)C(=O)CC3)n2)o1 ZINC000160418437 525846729 /nfs/dbraw/zinc/84/67/29/525846729.db2.gz FBWWZFYDWDXSAE-UHFFFAOYSA-N -1 3 302.294 0.920 20 70 DCIDHM Cc1ccc(-c2nc(NC(=O)C3=NN(C)C(=O)CC3)n[n-]2)o1 ZINC000160418437 525846736 /nfs/dbraw/zinc/84/67/36/525846736.db2.gz FBWWZFYDWDXSAE-UHFFFAOYSA-N -1 3 302.294 0.920 20 70 DCIDHM CC(C)c1nc(S(=O)(=O)[N-]C[C@@H](O)COCC2CC2)c[nH]1 ZINC000160698398 545862523 /nfs/dbraw/zinc/86/25/23/545862523.db2.gz OVOSIMGQTDCYEY-LLVKDONJSA-N -1 3 317.411 0.599 20 70 DCIDHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)NC1CC=CC1 ZINC000160870620 545864960 /nfs/dbraw/zinc/86/49/60/545864960.db2.gz WKGAYCDVSSLOAB-UHFFFAOYSA-N -1 3 314.139 0.134 20 70 DCIDHM CC[C@](C)(O)C[N-]S(=O)(=O)c1ccc(CNC(C)=O)s1 ZINC000160327626 523511676 /nfs/dbraw/zinc/51/16/76/523511676.db2.gz RXVLHEMEDGXVJJ-LBPRGKRZSA-N -1 3 320.436 0.824 20 70 DCIDHM Cc1nn(C)c(Cl)c1S(=O)(=O)[N-][C@@H]1CCC(=O)N(C)C1 ZINC000160078769 527668796 /nfs/dbraw/zinc/66/87/96/527668796.db2.gz AQDHBHUVPPFRRY-MRVPVSSYSA-N -1 3 320.802 0.281 20 70 DCIDHM C[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)N(C)[C@@H](C)CO ZINC000160408577 158354217 /nfs/dbraw/zinc/35/42/17/158354217.db2.gz SYXAPHZZNKPIHX-DTWKUNHWSA-N -1 3 306.409 0.254 20 70 DCIDHM COc1ccc(Cl)c(S(=O)(=O)[N-][C@@H]2CCN(C)C2=O)c1 ZINC000160470988 524189523 /nfs/dbraw/zinc/18/95/23/524189523.db2.gz HQXAARBRAONDPG-SNVBAGLBSA-N -1 3 318.782 0.858 20 70 DCIDHM O=C(c1cccc([O-])c1)N1CCN(S(=O)(=O)C2CC2)CC1 ZINC000160835199 526769234 /nfs/dbraw/zinc/76/92/34/526769234.db2.gz DGUIJNOZNONARA-UHFFFAOYSA-N -1 3 310.375 0.642 20 70 DCIDHM Cn1cnnc1C[N-]S(=O)(=O)Cc1c(F)cccc1F ZINC000160443975 527524794 /nfs/dbraw/zinc/52/47/94/527524794.db2.gz AHZCTVYVRCVAHT-UHFFFAOYSA-N -1 3 302.306 0.713 20 70 DCIDHM CCn1cc(S(=O)(=O)[N-]C[C@H](O)C(F)(F)F)nc1C ZINC000218075656 395841352 /nfs/dbraw/zinc/84/13/52/395841352.db2.gz NKPCWNHQDNBCPW-ZETCQYMHSA-N -1 3 301.290 0.413 20 70 DCIDHM CN1C[C@H]([N-]S(=O)(=O)c2ccc(F)cc2F)CCC1=O ZINC000160098886 524025759 /nfs/dbraw/zinc/02/57/59/524025759.db2.gz XLHZNONEAKOBKZ-SECBINFHSA-N -1 3 304.318 0.864 20 70 DCIDHM O=S(=O)(Cc1ccon1)[N-]C[C@@H](O)c1cccc(F)c1 ZINC000160049052 527200537 /nfs/dbraw/zinc/20/05/37/527200537.db2.gz PZPWGUWYFPQIIR-GFCCVEGCSA-N -1 3 300.311 0.967 20 70 DCIDHM Cc1nn(C)c(Cl)c1S(=O)(=O)[N-][C@H]1CCC(=O)N(C)C1 ZINC000160078881 527669401 /nfs/dbraw/zinc/66/94/01/527669401.db2.gz AQDHBHUVPPFRRY-QMMMGPOBSA-N -1 3 320.802 0.281 20 70 DCIDHM CCc1cc(=O)[n-]c(CN2CCC[C@H](NS(C)(=O)=O)C2)n1 ZINC000160831987 545865081 /nfs/dbraw/zinc/86/50/81/545865081.db2.gz BNJJPRRSAFJYKF-NSHDSACASA-N -1 3 314.411 0.258 20 70 DCIDHM Cc1ccoc1C(=O)NCCC[N-]S(=O)(=O)c1c[nH]cn1 ZINC000160252931 291238202 /nfs/dbraw/zinc/23/82/02/291238202.db2.gz IUPMPCYEZQNFIH-UHFFFAOYSA-N -1 3 312.351 0.410 20 70 DCIDHM CCOC(=O)c1cn[n-]c1S(=O)(=O)N1CCC(C)(O)CC1 ZINC000160516934 158354561 /nfs/dbraw/zinc/35/45/61/158354561.db2.gz OSCURRAAAAWJEN-UHFFFAOYSA-N -1 3 317.367 0.122 20 70 DCIDHM CCOC(=O)c1c[n-]nc1S(=O)(=O)N1CCC(C)(O)CC1 ZINC000160516934 158354566 /nfs/dbraw/zinc/35/45/66/158354566.db2.gz OSCURRAAAAWJEN-UHFFFAOYSA-N -1 3 317.367 0.122 20 70 DCIDHM Cc1ccc([O-])c(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)n1 ZINC000160976466 525341456 /nfs/dbraw/zinc/34/14/56/525341456.db2.gz JSCZXACOAYEZIH-HNNXBMFYSA-N -1 3 305.378 0.919 20 70 DCIDHM NC(=O)[C@@H]1CC[C@@H](CNC(=O)Cc2ccc([O-])cc2Cl)O1 ZINC000161349673 416012622 /nfs/dbraw/zinc/01/26/22/416012622.db2.gz QTWAKYPIKGDFLG-JQWIXIFHSA-N -1 3 312.753 0.737 20 70 DCIDHM CC(C)[C@@H](O)CNC(=O)c1ccc(F)c([N-]S(C)(=O)=O)c1 ZINC000159769688 519801063 /nfs/dbraw/zinc/80/10/63/519801063.db2.gz QXYVTPHHKNNKEA-LBPRGKRZSA-N -1 3 318.370 0.944 20 70 DCIDHM CCN1CCC(NC(=O)c2coc(S(=O)(=O)[N-]C)c2)CC1 ZINC000160338350 521576410 /nfs/dbraw/zinc/57/64/10/521576410.db2.gz KUBZHGVGILPSMQ-UHFFFAOYSA-N -1 3 315.395 0.402 20 70 DCIDHM C[C@H]1C[C@H](c2ccccc2)CN1C(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000159783454 524942567 /nfs/dbraw/zinc/94/25/67/524942567.db2.gz ONSROKVTWRPTOX-DRZSPHRISA-N -1 3 301.346 0.989 20 70 DCIDHM Cc1ccc(-c2nnc(NC(=O)CN3CSCC3=O)[n-]2)o1 ZINC000160289303 525847442 /nfs/dbraw/zinc/84/74/42/525847442.db2.gz VNGGLJGMALDAIC-UHFFFAOYSA-N -1 3 307.335 0.845 20 70 DCIDHM Cc1ccc(-c2n[n-]c(NC(=O)CN3CSCC3=O)n2)o1 ZINC000160289303 525847453 /nfs/dbraw/zinc/84/74/53/525847453.db2.gz VNGGLJGMALDAIC-UHFFFAOYSA-N -1 3 307.335 0.845 20 70 DCIDHM Cc1ccc(-c2nc(NC(=O)CN3CSCC3=O)n[n-]2)o1 ZINC000160289303 525847458 /nfs/dbraw/zinc/84/74/58/525847458.db2.gz VNGGLJGMALDAIC-UHFFFAOYSA-N -1 3 307.335 0.845 20 70 DCIDHM 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