smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=O)C2(Cc3c(Cl)cccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1 ZINC000009015899 132335050 /nfs/dbraw/zinc/33/50/50/132335050.db2.gz IFNLVKFYRMRYGO-KRWDZBQOSA-N -1 1 410.861 1.944 50 0 HDAAMM CS(=O)(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc21 ZINC000011906556 132351962 /nfs/dbraw/zinc/35/19/62/132351962.db2.gz HDRGOMBDPMCECG-UHFFFAOYSA-N -1 1 424.500 1.971 50 0 HDAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c1 ZINC000032631716 524194122 /nfs/dbraw/zinc/19/41/22/524194122.db2.gz RCLRMQQJVHSNGG-UHFFFAOYSA-N -1 1 423.516 1.225 50 0 HDAAMM O=C(CSc1nc(-c2ccccc2F)nc2cc(=O)[n-]n21)NC[C@H]1CCCO1 ZINC000021911265 527050832 /nfs/dbraw/zinc/05/08/32/527050832.db2.gz CXCVKBLJPOCBPB-LLVKDONJSA-N -1 1 403.439 1.611 50 0 HDAAMM Cn1c2c(ncn2CC(=O)Nc2cc(C(C)(C)C)cc(Cl)c2[O-])c(=O)n(C)c1=O ZINC000000679464 557055121 /nfs/dbraw/zinc/05/51/21/557055121.db2.gz DYJIQJYBVFGTIQ-UHFFFAOYSA-N -1 1 419.869 1.729 50 0 HDAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)CCN4S(C)(=O)=O)cc2oc1=O ZINC000019819399 558289755 /nfs/dbraw/zinc/28/97/55/558289755.db2.gz UTUFAUAZPJKEEM-UHFFFAOYSA-N -1 1 423.472 1.254 50 0 HDAAMM CS(=O)(=O)N1CCc2cc([N-]S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)ccc21 ZINC000019819397 558289801 /nfs/dbraw/zinc/28/98/01/558289801.db2.gz HFASUVKLPVCMDH-UHFFFAOYSA-N -1 1 409.445 1.244 50 0 HDAAMM Cc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(CC(=O)N4CCOCC4)CC3)c2c1 ZINC000020728816 558405740 /nfs/dbraw/zinc/40/57/40/558405740.db2.gz FGMJPULOIANJDT-FQEVSTJZSA-N -1 1 400.479 1.078 50 0 HDAAMM COc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(CC(=O)N4CCCC4)CC3)c2c1 ZINC000020745166 558409958 /nfs/dbraw/zinc/40/99/58/558409958.db2.gz CWRQOZSEWAVURU-HXUWFJFHSA-N -1 1 400.479 1.542 50 0 HDAAMM Cc1ccccc1C[C@]1(C2CCN(Cc3c[nH]nc3C(=O)[O-])CC2)NC(=O)NC1=O ZINC000067673591 558991075 /nfs/dbraw/zinc/99/10/75/558991075.db2.gz WSOJHDZLAPXYLK-OAQYLSRUSA-N -1 1 411.462 1.449 50 0 HDAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101761909 560800265 /nfs/dbraw/zinc/80/02/65/560800265.db2.gz LVYBLJSQRNFFFB-LBPRGKRZSA-N -1 1 418.450 1.507 50 0 HDAAMM O=S(=O)([N-]c1ccccc1)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000031772902 568505591 /nfs/dbraw/zinc/50/55/91/568505591.db2.gz GCYHHRRQVHVQMJ-MRXNPFEDSA-N -1 1 415.514 1.448 50 0 HDAAMM CCOC(=O)N[C@@H](CNC(=O)Cc1c(C)nc(-c2ccncc2)[n-]c1=O)CC(C)C ZINC000057036969 568823712 /nfs/dbraw/zinc/82/37/12/568823712.db2.gz FHYQUCSINKLEIR-MRXNPFEDSA-N -1 1 415.494 1.960 50 0 HDAAMM CCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)[N-]C(=O)c1ccccc1 ZINC000012535726 568845681 /nfs/dbraw/zinc/84/56/81/568845681.db2.gz RAAJYELVUJYWDD-UHFFFAOYSA-N -1 1 418.500 1.752 50 0 HDAAMM COc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)c(C(=O)[O-])c2)cc1 ZINC000064580536 569068608 /nfs/dbraw/zinc/06/86/08/569068608.db2.gz LVTJVEJUYZZWAK-UHFFFAOYSA-N -1 1 405.476 1.946 50 0 HDAAMM COC(=O)Cn1c2ccc(S(=O)(=O)[N-]c3cccc(C(C)=O)c3)cc2oc1=O ZINC000064818732 569101448 /nfs/dbraw/zinc/10/14/48/569101448.db2.gz ACQZFEJACSQETA-UHFFFAOYSA-N -1 1 404.400 1.771 50 0 HDAAMM Cn1c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2n(C)c1=O ZINC000006858634 569156623 /nfs/dbraw/zinc/15/66/23/569156623.db2.gz BUZWFCWBPUSTAO-UHFFFAOYSA-N -1 1 400.460 1.805 50 0 HDAAMM COC(=O)Cc1cc(=O)[n-]c(S[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)n1 ZINC000007047750 569211257 /nfs/dbraw/zinc/21/12/57/569211257.db2.gz CLTYTZGUROZHGS-SNVBAGLBSA-N -1 1 404.448 1.975 50 0 HDAAMM CNS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2cccc(-n3cnnc3C)c2)c1 ZINC000089740980 569263277 /nfs/dbraw/zinc/26/32/77/569263277.db2.gz SEIBUQSKQUMWSE-UHFFFAOYSA-N -1 1 407.477 1.285 50 0 HDAAMM O=C(COC(=O)C[N-]S(=O)(=O)c1ccc(F)c(F)c1F)Nc1ccccc1 ZINC000007736612 569305011 /nfs/dbraw/zinc/30/50/11/569305011.db2.gz PYJMRDDWVXEPLP-UHFFFAOYSA-N -1 1 402.350 1.564 50 0 HDAAMM Cc1cc(NC(=O)C(=O)NCc2ccc(Cl)cc2)n(-c2nc(C)cc(=O)[n-]2)n1 ZINC000009037399 571213699 /nfs/dbraw/zinc/21/36/99/571213699.db2.gz OHDPCNLRRJFMLL-UHFFFAOYSA-N -1 1 400.826 1.481 50 0 HDAAMM CCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)C(=O)NCc2ccc(OC)cc2)n1 ZINC000009037738 571213980 /nfs/dbraw/zinc/21/39/80/571213980.db2.gz DCBZXMSIEIESAB-UHFFFAOYSA-N -1 1 410.434 1.090 50 0 HDAAMM Cc1cc(NC(=O)C(=O)NCCc2ccccc2)n(-c2nc3c(c(=O)[n-]2)CCC3)n1 ZINC000009039899 571214710 /nfs/dbraw/zinc/21/47/10/571214710.db2.gz GPEOTXOZASWHEJ-UHFFFAOYSA-N -1 1 406.446 1.050 50 0 HDAAMM O=C(COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)N1CCOCC1 ZINC000009982536 571293567 /nfs/dbraw/zinc/29/35/67/571293567.db2.gz GZXJIMJEWFTLOC-UHFFFAOYSA-N -1 1 422.434 1.642 50 0 HDAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(S(C)(=O)=O)CC3)cc1 ZINC000019819449 519731906 /nfs/dbraw/zinc/73/19/06/519731906.db2.gz JLQPLEZMZTZARO-UHFFFAOYSA-N -1 1 409.489 1.768 50 0 HDAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(C)=O)cc2)cc1[C@]1(C)NC(=O)NC1=O ZINC000032926320 525081642 /nfs/dbraw/zinc/08/16/42/525081642.db2.gz GMGVQWUJXFHUEM-IBGZPJMESA-N -1 1 417.443 1.753 50 0 HDAAMM Cc1noc(C)c1CN1CCN(C[C@@H](CC(=O)Nc2ccc(O)cc2)C(=O)[O-])CC1 ZINC000072404267 526504223 /nfs/dbraw/zinc/50/42/23/526504223.db2.gz LNYKOBXCUZFHQP-MRXNPFEDSA-N -1 1 416.478 1.844 50 0 HDAAMM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(-n2c(=O)n3n(c2=O)CCC3)cc1 ZINC000004686519 557581145 /nfs/dbraw/zinc/58/11/45/557581145.db2.gz CXEZECXMXZATOW-UHFFFAOYSA-N -1 1 400.460 1.622 50 0 HDAAMM O=C([O-])[C@@H](c1c[nH]c2ccccc21)N1CCN(CC(=O)NC[C@@H]2CCCO2)CC1 ZINC000020738486 558408615 /nfs/dbraw/zinc/40/86/15/558408615.db2.gz JBMPBQZXNPFLHF-MGPUTAFESA-N -1 1 400.479 1.206 50 0 HDAAMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)CCNC(=O)c2ccco2)c1 ZINC000014230969 558639885 /nfs/dbraw/zinc/63/98/85/558639885.db2.gz ZKMPIMVODJPCEE-UHFFFAOYSA-N -1 1 409.464 1.774 50 0 HDAAMM CCN1c2nc3ccccn3c(=O)c2C[C@@]2(C(=O)[N-]C(=O)N(CC(C)C)C2=O)[C@H]1C ZINC000017056410 558813430 /nfs/dbraw/zinc/81/34/30/558813430.db2.gz YGNQTEQGTSQVDC-ASSNKEHSSA-N -1 1 411.462 1.186 50 0 HDAAMM CCCCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000004654446 558868991 /nfs/dbraw/zinc/86/89/91/558868991.db2.gz KLKUSFSWJUHZRH-UHFFFAOYSA-N -1 1 421.519 1.859 50 0 HDAAMM Cc1cnc2c(cccc2S(=O)(=O)N2CCN(C(=O)c3ncccc3[O-])CC2)c1 ZINC000058282664 558916404 /nfs/dbraw/zinc/91/64/04/558916404.db2.gz LSVJWOFURQSOKR-UHFFFAOYSA-N -1 1 412.471 1.791 50 0 HDAAMM COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c([O-])nc2ccccn2c1=O ZINC000205957553 559186952 /nfs/dbraw/zinc/18/69/52/559186952.db2.gz AFSAQQUSCGCEHN-LBPRGKRZSA-N -1 1 400.387 1.818 50 0 HDAAMM COc1ncccc1NC(=O)C[C@@H](CN1CCN(Cc2ccccn2)CC1)C(=O)[O-] ZINC000072404166 559190243 /nfs/dbraw/zinc/19/02/43/559190243.db2.gz KPZBDDKIKWTZLL-INIZCTEOSA-N -1 1 413.478 1.332 50 0 HDAAMM Cc1nn(C)c2ncc(C(=O)OCC(=O)[N-]C(=O)c3ccc(OC(F)F)cc3)cc12 ZINC000024149484 559274491 /nfs/dbraw/zinc/27/44/91/559274491.db2.gz HGYNYSWMQCXISB-UHFFFAOYSA-N -1 1 418.356 1.992 50 0 HDAAMM CC[C@H](CO)[N-]S(=O)(=O)c1ccc(-c2nnc3c4ccccc4c(C)nn23)o1 ZINC000005307239 560563529 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O=S(=O)([O-])CCC[n+]1c(C[N-]S(=O)(=O)c2ccccc2)cn2ccsc21 ZINC000003170351 568859518 /nfs/dbraw/zinc/85/95/18/568859518.db2.gz UWQWBPLDLQUYFY-UHFFFAOYSA-O -1 1 416.526 1.045 50 0 HDAAMM CC(=O)NCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 ZINC000006608909 569071805 /nfs/dbraw/zinc/07/18/05/569071805.db2.gz RRDQTTLPOMZPCO-UHFFFAOYSA-N -1 1 403.460 1.556 50 0 HDAAMM CC[NH+]1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1 ZINC000036353242 569147690 /nfs/dbraw/zinc/14/76/90/569147690.db2.gz SFQXIEFMCONWHB-LJQANCHMSA-N -1 1 402.451 1.734 50 0 HDAAMM O=C(C[N-]S(=O)(=O)c1ccc(F)c(F)c1F)NCc1ccc2c(c1)OCO2 ZINC000006998809 569196720 /nfs/dbraw/zinc/19/67/20/569196720.db2.gz VCJYHYIULSLNDQ-UHFFFAOYSA-N -1 1 402.350 1.427 50 0 HDAAMM C[C@@H](NC(=O)c1ccoc1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-] ZINC000040153109 571200637 /nfs/dbraw/zinc/20/06/37/571200637.db2.gz UEAVPAGVJQWTBR-GFCCVEGCSA-N -1 1 407.448 1.527 50 0 HDAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)C(=O)NCCc2ccccc2)n1 ZINC000009038140 571214263 /nfs/dbraw/zinc/21/42/63/571214263.db2.gz HAWAHAOLVCKMAY-UHFFFAOYSA-N -1 1 408.462 1.514 50 0 HDAAMM Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(-c2nc(C)cc(=O)[n-]2)n1 ZINC000009660343 571277173 /nfs/dbraw/zinc/27/71/73/571277173.db2.gz DCYWTLOAMBMTGU-UHFFFAOYSA-N -1 1 416.463 1.075 50 0 HDAAMM CN(C)C(=O)CN1CCN(C[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)[O-])CC1 ZINC000071280082 571290513 /nfs/dbraw/zinc/29/05/13/571290513.db2.gz UHVUJIAGJWMVNY-CQSZACIVSA-N -1 1 410.902 1.075 50 0 HDAAMM Nc1ccc2c(c1)CC1(C(=O)[N-]C(=O)NC1=O)[C@@H]1CN(c3ccccc3F)CCN21 ZINC000009013336 132335052 /nfs/dbraw/zinc/33/50/52/132335052.db2.gz QYQAMTQJKUQVMC-KRWDZBQOSA-N -1 1 409.421 1.012 50 0 HDAAMM O=C([O-])[C@@H](CC(=O)Nc1ccc(Cl)cc1)CN1CCN(c2ncccn2)CC1 ZINC000072403469 527643188 /nfs/dbraw/zinc/64/31/88/527643188.db2.gz ODDHILICELWVJM-AWEZNQCLSA-N -1 1 403.870 1.982 50 0 HDAAMM O=C([O-])[C@H](c1c[nH]c2cc(F)ccc21)N1CCN(CC(=O)NC[C@H]2CCCO2)CC1 ZINC000020745555 558410382 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WAGALVHSVOTEON-UHFFFAOYSA-N -1 1 407.492 1.469 50 0 HDAAMM COc1ccccc1-n1c(O)c2[n-][nH]c(C(=O)c3ccc4ccccc4n3)c-2c1=O ZINC000017835620 560729142 /nfs/dbraw/zinc/72/91/42/560729142.db2.gz XHPDLJLDTWRXJI-MJGOQNOKSA-N -1 1 400.394 1.944 50 0 biogenic HDAAMM COCCCN1C(=O)NC(=O)C(=C([O-])C=Cc2cc(OC)c(OC)c(OC)c2)C1=O ZINC000101380647 560793764 /nfs/dbraw/zinc/79/37/64/560793764.db2.gz IQICGDZNCNSUJS-FYNVSVDOSA-N -1 1 420.418 1.653 50 0 HDAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C)c2=O)C[C@@H]1c1cn(CC)c2ccccc12 ZINC000101766257 560799743 /nfs/dbraw/zinc/79/97/43/560799743.db2.gz PCAZDKKVNZSHJU-MRXNPFEDSA-N -1 1 409.446 1.842 50 0 HDAAMM NC(=O)[C@H](C[N-]S(=O)(=O)c1ccc(Br)o1)Cc1ccc(F)cc1 ZINC000095939959 568661462 /nfs/dbraw/zinc/66/14/62/568661462.db2.gz ILYCQHQJCDFTER-JTQLQIEISA-N -1 1 405.245 1.804 50 0 HDAAMM COc1cc([C@@H]2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc(OC)c1OC ZINC000670416104 568767526 /nfs/dbraw/zinc/76/75/26/568767526.db2.gz KYAIBQVJMAWDQP-LBPRGKRZSA-N -1 1 416.434 1.519 50 0 HDAAMM NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3)c1 ZINC000004062852 568881568 /nfs/dbraw/zinc/88/15/68/568881568.db2.gz YNFOLILQKBBXEM-UHFFFAOYSA-N -1 1 403.441 1.854 50 0 HDAAMM COCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1=O ZINC000015962714 569024864 /nfs/dbraw/zinc/02/48/64/569024864.db2.gz HZNALNVFSVTEAK-UHFFFAOYSA-N -1 1 419.434 1.844 50 0 HDAAMM CCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)n1 ZINC000007419941 569237285 /nfs/dbraw/zinc/23/72/85/569237285.db2.gz DSWRACINBWVINQ-AWEZNQCLSA-N -1 1 406.446 1.818 50 0 HDAAMM CCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)n1 ZINC000007419934 569237308 /nfs/dbraw/zinc/23/73/08/569237308.db2.gz DSWRACINBWVINQ-CQSZACIVSA-N -1 1 406.446 1.818 50 0 HDAAMM CN1C(=O)C[C@H](C(=O)N2CCC[C@H](c3nc(=O)[n-][nH]3)C2)[C@H]1c1cccc(Cl)c1 ZINC000253405102 569365996 /nfs/dbraw/zinc/36/59/96/569365996.db2.gz YJPXQEBJFDDKOA-DUVNUKRYSA-N -1 1 403.870 1.677 50 0 HDAAMM O=C([N-]N1S(=O)(=O)c2ccccc2S1(=O)=O)c1cc(-c2ccccc2)[nH]n1 ZINC000008662165 571099606 /nfs/dbraw/zinc/09/96/06/571099606.db2.gz HPWWYSAHJKLTQO-UHFFFAOYSA-N -1 1 404.429 1.115 50 0 HDAAMM COc1cc2c(cc1OC)[C@@H](c1c([O-])[nH]c(=O)n(Cc3ccccc3)c1=O)NCC2 ZINC000009170806 571233916 /nfs/dbraw/zinc/23/39/16/571233916.db2.gz WAJJGVUUBCYZCD-IBGZPJMESA-N -1 1 409.442 1.543 50 0 biogenic HDAAMM Cc1ccc(S(=O)(=O)[N-]c2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)cc1 ZINC000008594438 132330739 /nfs/dbraw/zinc/33/07/39/132330739.db2.gz OQGGANNVFWNATB-UHFFFAOYSA-N -1 1 416.503 1.823 50 0 HDAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OC[C@H]3CNC(=O)O3)c2)cc1 ZINC000024752997 524698525 /nfs/dbraw/zinc/69/85/25/524698525.db2.gz FNPIIGZKCIUFOR-OAHLLOKOSA-N -1 1 406.416 1.761 50 0 HDAAMM O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1[O-] ZINC000032722510 526693516 /nfs/dbraw/zinc/69/35/16/526693516.db2.gz RVQNSDQZDWFUIK-UHFFFAOYSA-N -1 1 410.879 1.997 50 0 HDAAMM COc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)cc1OC ZINC000012747019 536765071 /nfs/dbraw/zinc/76/50/71/536765071.db2.gz BTLONKCFNSXATJ-UHFFFAOYSA-N -1 1 402.451 1.503 50 0 HDAAMM COc1ccc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)c(OC)c1 ZINC000022990131 558529496 /nfs/dbraw/zinc/52/94/96/558529496.db2.gz NMTDTAZEQNZSPZ-UHFFFAOYSA-N -1 1 422.415 1.315 50 0 HDAAMM CC1=C/C(=C2\C(=O)[N-]C(=S)NC2=O)C=C(C(F)(F)F)N1CCN1CCOCC1 ZINC000023114552 558534794 /nfs/dbraw/zinc/53/47/94/558534794.db2.gz NSXWUYSDRJVLAR-UHFFFAOYSA-N -1 1 416.425 1.652 50 0 HDAAMM CC1=C/C(=C2/C(=O)[N-]C(=S)NC2=O)C=C(C(F)(F)F)N1CCN1CCOCC1 ZINC000023114552 558534796 /nfs/dbraw/zinc/53/47/96/558534796.db2.gz NSXWUYSDRJVLAR-UHFFFAOYSA-N -1 1 416.425 1.652 50 0 HDAAMM CC1=CC(=C2C(=O)[N-]C(=S)NC2=O)C=C(C(F)(F)F)N1CCN1CCOCC1 ZINC000023114552 558534798 /nfs/dbraw/zinc/53/47/98/558534798.db2.gz NSXWUYSDRJVLAR-UHFFFAOYSA-N -1 1 416.425 1.652 50 0 HDAAMM CCCc1cc(=O)[n-]c(SCC(=O)N([C@H](C)CC)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000016684876 558799626 /nfs/dbraw/zinc/79/96/26/558799626.db2.gz 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CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nc(N)cc(=O)[n-]2)c1 ZINC000025424804 558640614 /nfs/dbraw/zinc/64/06/14/558640614.db2.gz HLVPCBKRRVZXBK-UHFFFAOYSA-N -1 1 411.509 1.113 50 0 HDAAMM CCCc1cc(=O)[n-]c(SCC(=O)N([C@@H](C)CC)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000016684874 558799646 /nfs/dbraw/zinc/79/96/46/558799646.db2.gz DCLPQWJWUBOOJF-GXTWGEPZSA-N -1 1 401.554 1.629 50 0 HDAAMM COC(=O)c1ccc(F)c(S(=O)(=O)[N-]c2cc(-n3nnnc3C)ccc2F)c1 ZINC000060381043 558947681 /nfs/dbraw/zinc/94/76/81/558947681.db2.gz HQJCHMLRWFCSNS-UHFFFAOYSA-N -1 1 409.374 1.836 50 0 HDAAMM O=C([O-])CC[C@@H]1CN(C(=O)CN2Cc3ccccc3C2)CC[C@@H]1N1CCOCC1 ZINC000091475275 559071822 /nfs/dbraw/zinc/07/18/22/559071822.db2.gz VRIQPESBTBKRJQ-UXHICEINSA-N -1 1 401.507 1.416 50 0 HDAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NCc1ccc(S(N)(=O)=O)cc1 ZINC000005322913 560568575 /nfs/dbraw/zinc/56/85/75/560568575.db2.gz WNLZNWNWDHPGGJ-UHFFFAOYSA-N -1 1 402.428 1.313 50 0 HDAAMM COC(=O)[C@H](CSCc1ccccc1)NC(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000018007020 560742027 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409.826 1.250 50 0 HDAAMM CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1)C(=O)[O-] ZINC000004081695 568883133 /nfs/dbraw/zinc/88/31/33/568883133.db2.gz KGHLMJHYFCEQQF-HKUYNNGSSA-N -1 1 414.506 1.502 50 0 biogenic HDAAMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)c2ccccc2OCC(N)=O)c1 ZINC000012747059 568932943 /nfs/dbraw/zinc/93/29/43/568932943.db2.gz GLYKBVIRRLCMKR-UHFFFAOYSA-N -1 1 421.475 1.539 50 0 HDAAMM CCOc1ccc(Br)cc1S(=O)(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000006147870 569014836 /nfs/dbraw/zinc/01/48/36/569014836.db2.gz DFQZQDSQFUJUKM-LLVKDONJSA-N -1 1 418.269 1.545 50 0 HDAAMM CCc1[nH]nc([N-]S(=O)(=O)c2ccc3c(c2)S(=O)(=O)CC3)c1Br ZINC000089279947 569056196 /nfs/dbraw/zinc/05/61/96/569056196.db2.gz DXYJSKJNRRSLTI-UHFFFAOYSA-N -1 1 420.310 1.865 50 0 HDAAMM COc1ccccc1CNC(=O)C(=O)Nc1cc(C)nn1-c1nc2c(c(=O)[n-]1)CCC2 ZINC000009039875 571214737 /nfs/dbraw/zinc/21/47/37/571214737.db2.gz WVOYIYVWOGMQPT-UHFFFAOYSA-N -1 1 422.445 1.016 50 0 HDAAMM C[C@@H]1Nc2nc(NC(=O)c3cccnc3)[n-]c(=O)c2N(C(=O)c2cccnc2)[C@H]1C ZINC000005130913 132301757 /nfs/dbraw/zinc/30/17/57/132301757.db2.gz IBWGVQSAMYHTBV-RYUDHWBXSA-N -1 1 405.418 1.662 50 0 HDAAMM CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(=O)[O-])N[C@@]21C(=O)Nc2c1cccc2CC ZINC000020548401 520561854 /nfs/dbraw/zinc/56/18/54/520561854.db2.gz QUGPOYXXQXXDKD-PPSDVSMJSA-N -1 1 413.474 1.634 50 0 HDAAMM Nc1nc(SCCN2CCOCC2)[n-]c(=O)c1NC(=O)c1ccc(F)c(F)c1 ZINC000022627882 557114966 /nfs/dbraw/zinc/11/49/66/557114966.db2.gz OSMONOZAUDIIAC-UHFFFAOYSA-N -1 1 411.434 1.719 50 0 HDAAMM COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(=O)[nH]c(=O)n(-c2ccc(F)cc2)c1[O-] ZINC000002267608 557332927 /nfs/dbraw/zinc/33/29/27/557332927.db2.gz GOPWKOUBHIQAQM-OAHLLOKOSA-N -1 1 414.345 1.648 50 0 HDAAMM Cc1cc2c(cc1S(=O)(=O)[N-]c1ccc3c(c1)NC(=O)CC3)n(C)c(=O)n2C ZINC000004751730 557592855 /nfs/dbraw/zinc/59/28/55/557592855.db2.gz BVZMRZVMENFKAR-UHFFFAOYSA-N -1 1 400.460 1.871 50 0 HDAAMM O=S(=O)([N-]c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1 ZINC000005560607 557661978 /nfs/dbraw/zinc/66/19/78/557661978.db2.gz QYIDCOOGWLPWOB-UHFFFAOYSA-N -1 1 400.453 1.647 50 0 HDAAMM Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(C)cc(=O)[n-]3)C2)cc1 ZINC000009194024 557827352 /nfs/dbraw/zinc/82/73/52/557827352.db2.gz VWTISTHYSNZGNR-UHFFFAOYSA-N -1 1 408.505 1.382 50 0 HDAAMM CS(=O)(=O)N1CCc2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)cc21 ZINC000019819451 558289750 /nfs/dbraw/zinc/28/97/50/558289750.db2.gz MEAMJTWIXSYXMZ-UHFFFAOYSA-N -1 1 409.445 1.244 50 0 HDAAMM CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(=O)[O-])N[C@]21C(=O)Nc2c1cccc2Cl ZINC000013573291 558542770 /nfs/dbraw/zinc/54/27/70/558542770.db2.gz ATFWJRIGFZWQIY-BRZOGNBASA-N -1 1 419.865 1.724 50 0 HDAAMM Cc1cc(C(=O)NCCN2CCOCC2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000013678721 558565538 /nfs/dbraw/zinc/56/55/38/558565538.db2.gz LROUOUKOSZSDJB-UHFFFAOYSA-N -1 1 403.504 1.858 50 0 HDAAMM Cn1cc(S(=O)(=O)[N-][C@H]2CCSc3ccc(Cl)cc32)c(=O)n(C)c1=O ZINC000016736034 558802718 /nfs/dbraw/zinc/80/27/18/558802718.db2.gz MNIPDGIBFMWCLR-NSHDSACASA-N -1 1 401.897 1.253 50 0 HDAAMM Cc1noc(C)c1CN1CCN(C[C@@H](CC(=O)Nc2ccccc2O)C(=O)[O-])CC1 ZINC000072406100 558985801 /nfs/dbraw/zinc/98/58/01/558985801.db2.gz WDQSAAIBFLEROL-MRXNPFEDSA-N -1 1 416.478 1.844 50 0 HDAAMM CSc1nc(=O)[n-]c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000078984992 560541123 /nfs/dbraw/zinc/54/11/23/560541123.db2.gz CPHIIJMAFOXYOH-UHFFFAOYSA-N -1 1 408.505 1.359 50 0 HDAAMM CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(=O)[O-])N[C@@]21C(=O)Nc2c1ccc(C)c2C ZINC000005346358 560570334 /nfs/dbraw/zinc/57/03/34/560570334.db2.gz CMGZYQVQTANIPH-FFLUTYFNSA-N -1 1 413.474 1.687 50 0 HDAAMM CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(=O)[O-])N[C@]21C(=O)Nc2ccc(F)cc21 ZINC000005347585 560570797 /nfs/dbraw/zinc/57/07/97/560570797.db2.gz HZNXSESKABBRFQ-IRHLFGLPSA-N -1 1 403.410 1.209 50 0 HDAAMM Nc1cc(=O)[n-]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 ZINC000018033572 560772899 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1.733 50 0 HDAAMM O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)Nc1nn[n-]n1 ZINC000218261860 568477103 /nfs/dbraw/zinc/47/71/03/568477103.db2.gz DYQFQKSCVWYPRC-KRWDZBQOSA-N -1 1 403.402 1.733 50 0 HDAAMM CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(C)C[C@H]2CCOC2)c(OC)c1 ZINC000095445237 568611880 /nfs/dbraw/zinc/61/18/80/568611880.db2.gz FCAPSRLSYOMHAT-CYBMUJFWSA-N -1 1 406.526 1.504 50 0 HDAAMM NC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)CC1 ZINC000095448190 568612667 /nfs/dbraw/zinc/61/26/67/568612667.db2.gz CLDTZAIOJNWTEY-UHFFFAOYSA-N -1 1 422.894 1.977 50 0 HDAAMM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1OC ZINC000020988824 568655493 /nfs/dbraw/zinc/65/54/93/568655493.db2.gz VDZYHEGQSGIBGF-UHFFFAOYSA-N -1 1 405.432 1.055 50 0 HDAAMM Cc1ccc(S(=O)(=O)N(C)C)cc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000006024037 568835512 /nfs/dbraw/zinc/83/55/12/568835512.db2.gz HROVZAYYBMJXLI-UHFFFAOYSA-N -1 1 412.489 1.817 50 0 HDAAMM O=C([O-])[C@H]1CCCN(S(=O)(=O)NCCCc2nc3ccc(Cl)cc3[nH]2)C1 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0 HDAAMM C[C@H](NC(=O)c1ccoc1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-] ZINC000040153108 568625710 /nfs/dbraw/zinc/62/57/10/568625710.db2.gz UEAVPAGVJQWTBR-LBPRGKRZSA-N -1 1 407.448 1.527 50 0 HDAAMM CN1C[C@@H]2CN(C(=O)c3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)CCN2C1=O ZINC000225640102 568659154 /nfs/dbraw/zinc/65/91/54/568659154.db2.gz MWBSJRBWWUHLGY-QGZVFWFLSA-N -1 1 414.487 1.679 50 0 HDAAMM COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CC[N@H+](C)C[C@H]43)C2=O)cc1 ZINC000229901184 568715820 /nfs/dbraw/zinc/71/58/20/568715820.db2.gz XGMSQGKASJXCND-CVDCTZTESA-N -1 1 420.469 1.641 50 0 HDAAMM COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c([O-])[nH]c(=O)n(Cc2ccccc2)c1=O ZINC000004027379 568878324 /nfs/dbraw/zinc/87/83/24/568878324.db2.gz LUYBGRYMOONBTC-INIZCTEOSA-N -1 1 410.382 1.568 50 0 biogenic HDAAMM NC(=O)[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)C1 ZINC000008389346 568996640 /nfs/dbraw/zinc/99/66/40/568996640.db2.gz ROQSRSIUBOKTTJ-CQSZACIVSA-N -1 1 405.451 1.964 50 0 HDAAMM 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0 HDAAMM C[N@@H+]1CCN2c3ccccc3C[C@@]3(C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)[C@H]2C1 ZINC000245329447 569056040 /nfs/dbraw/zinc/05/60/40/569056040.db2.gz ZCGAAJZZWYCMKO-GCJKJVERSA-N -1 1 408.433 1.772 50 0 HDAAMM CCOc1cc([C@H]2CC(=O)Nc3nc(SC)[n-]c(=O)c32)ccc1OCC(N)=O ZINC000006748306 569108483 /nfs/dbraw/zinc/10/84/83/569108483.db2.gz OVOGTGUHPRIBTC-SNVBAGLBSA-N -1 1 404.448 1.229 50 0 HDAAMM CC(C)[N-]S(=O)(=O)c1ccc(-c2nc(-c3ccccc3OCC(N)=O)no2)o1 ZINC000036353680 569147798 /nfs/dbraw/zinc/14/77/98/569147798.db2.gz AILHPSPQAMIZIP-UHFFFAOYSA-N -1 1 406.420 1.547 50 0 HDAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)c1 ZINC000006887400 569170642 /nfs/dbraw/zinc/17/06/42/569170642.db2.gz JQHFULAZOWBYMB-UHFFFAOYSA-N -1 1 401.444 1.549 50 0 HDAAMM CCCCCCn1cc(S(=O)(=O)[N-]c2cccc([S@@](C)=O)c2)c(=O)[nH]c1=O ZINC000089953422 569269879 /nfs/dbraw/zinc/26/98/79/569269879.db2.gz LTEAKYZVGKEMCT-SANMLTNESA-N -1 1 413.521 1.655 50 0 HDAAMM COc1ccc(C(=O)[N-]C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000007780467 569309682 /nfs/dbraw/zinc/30/96/82/569309682.db2.gz IKYLSMHVXNUFOO-UHFFFAOYSA-N -1 1 419.455 1.667 50 0 HDAAMM Cn1c2ccc([C@@H](CC(N)=O)c3c(Cc4ccccc4)[n-][nH]c3=O)cc2n(C)c1=O ZINC000252500654 569387780 /nfs/dbraw/zinc/38/77/80/569387780.db2.gz SZVYQUXJLLFLAM-OAHLLOKOSA-N -1 1 405.458 1.904 50 0 HDAAMM COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSc1nc([O-])cc(=O)n1C)CC2 ZINC000012661254 569402547 /nfs/dbraw/zinc/40/25/47/569402547.db2.gz NWVDVOSAQDJSRQ-NSHDSACASA-N -1 1 405.476 1.741 50 0 biogenic HDAAMM Cc1c(CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(=O)oc2cc(O)cc([O-])c12 ZINC000008878927 571130950 /nfs/dbraw/zinc/13/09/50/571130950.db2.gz MRHGRUMYGYKQRC-KGLIPLIRSA-N -1 1 422.437 1.863 50 0 biogenic HDAAMM COc1ccc(CNC(=O)C(=O)Nc2cc(C)nn2-c2nc3c(c(=O)[n-]2)CCC3)cc1 ZINC000009039872 571214699 /nfs/dbraw/zinc/21/46/99/571214699.db2.gz NJHAFTHHXMCLJC-UHFFFAOYSA-N -1 1 422.445 1.016 50 0 HDAAMM CC(=O)N1CCN(C[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)[O-])CC1 ZINC000071279782 571290421 /nfs/dbraw/zinc/29/04/21/571290421.db2.gz WNYYEPBKGIXHFX-ZDUSSCGKSA-N -1 1 401.385 1.899 50 0 HDAAMM