smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(C(=O)c3cc4c(nc5ccccn5c4=O)n3C)CC2)cc1 ZINC000002916993 132259609 /nfs/dbraw/zinc/25/96/09/132259609.db2.gz TWZXHIHBTKDMGW-UHFFFAOYSA-N 0 0 417.469 2.157 50 10 HECARN COc1ccc(N2CCN(S(=O)(=O)CCCNC(=O)CC3CCCC3)CC2)cc1 ZINC000011796460 132350837 /nfs/dbraw/zinc/35/08/37/132350837.db2.gz YUXDOGYMTWWXFO-UHFFFAOYSA-N 0 0 423.579 2.234 50 10 HECARN Cc1cc(N2CCN(CC(=O)NCc3ccc(N(C)C)cc3)CC2)nc(C(C)C)n1 ZINC000012819336 132367606 /nfs/dbraw/zinc/36/76/06/132367606.db2.gz VBTVYCMFMVNWKO-UHFFFAOYSA-N 0 0 410.566 2.413 50 10 HECARN CNC(=O)CN1c2ccccc2C(=O)N(C)[C@H]1c1cc(Br)ccc1O ZINC000045822092 524073758 /nfs/dbraw/zinc/07/37/58/524073758.db2.gz RZLZFRGDODQILZ-QGZVFWFLSA-N 0 0 404.264 2.492 50 10 HECARN Cc1cc(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)c(C)n1-c1cccc(F)c1 ZINC000032759598 526207215 /nfs/dbraw/zinc/20/72/15/526207215.db2.gz ZLBFUNVYLGBZLY-UHFFFAOYSA-N 0 0 412.509 2.312 50 10 HECARN CC(C)N1C(=O)/C(=C/c2c(NCCCO)nc3ccccn3c2=O)SC1=S ZINC000001835888 557291289 /nfs/dbraw/zinc/29/12/89/557291289.db2.gz LSNSRPRILFLWDW-RAXLEYEMSA-N 0 0 404.517 2.098 50 10 HECARN COCCN1C(=O)C(=CNc2ccccc2C(=O)c2ccccc2)C(=O)NC1=S ZINC000006908268 557730074 /nfs/dbraw/zinc/73/00/74/557730074.db2.gz GYTANDZEGCQYMI-SSZFMOIBSA-N 0 0 409.467 2.103 50 10 HECARN CCCN1c2ccccc2/C(=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)C1=O ZINC000013647047 558557018 /nfs/dbraw/zinc/55/70/18/558557018.db2.gz ZAYHMOFSNLOSPL-PHIZWAGYSA-N 0 0 422.553 2.202 50 10 HECARN COc1cc(OC)c(NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)N=C2C)cc1Cl ZINC000013654313 558558691 /nfs/dbraw/zinc/55/86/91/558558691.db2.gz ZNNXWBTUWVXUAA-SERMCNLOSA-N 0 0 413.883 2.058 50 10 HECARN COc1ccc(N2CCN(C(=O)c3ccc(NS(C)(=O)=O)c(C)c3)CC2)cc1 ZINC000013677213 558564907 /nfs/dbraw/zinc/56/49/07/558564907.db2.gz ZODRIFYVIVYPEF-UHFFFAOYSA-N 0 0 403.504 2.338 50 10 HECARN COc1ccc(N(CC(=O)[O-])CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000034926492 558787836 /nfs/dbraw/zinc/78/78/36/558787836.db2.gz NTUSNIXSZKBLPI-UHFFFAOYSA-N 0 0 411.502 2.367 50 10 HECARN COc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc(OC)c1O ZINC000004657717 558872174 /nfs/dbraw/zinc/87/21/74/558872174.db2.gz JWKBLHQWACRJPB-ZEKCGQBESA-N 0 0 409.427 2.472 50 10 HECARN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1C ZINC000022998899 558984688 /nfs/dbraw/zinc/98/46/88/558984688.db2.gz YLFFTFAPPXDSQQ-QFIPXVFZSA-N 0 0 424.545 2.498 50 10 HECARN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1C ZINC000022998896 558984717 /nfs/dbraw/zinc/98/47/17/558984717.db2.gz YLFFTFAPPXDSQQ-JOCHJYFZSA-N 0 0 424.545 2.498 50 10 HECARN COC(=O)C1=C(C(=O)OC)C2(O[C@H]1c1ccc(F)cc1)C(=O)c1ccccc1C2=O ZINC000004770283 559055718 /nfs/dbraw/zinc/05/57/18/559055718.db2.gz AZPRCVKFJLTYGH-KRWDZBQOSA-N 0 0 410.353 2.358 50 10 HECARN Cn1c2c(c(-c3ccccc3)n3c2[C@@H](c2ccc(O)c(O)c2)OCC3)c(=O)n(C)c1=O ZINC000004775980 559058372 /nfs/dbraw/zinc/05/83/72/559058372.db2.gz YIBHFUOENBEGOT-OAQYLSRUSA-N 0 0 419.437 2.237 50 10 HECARN COc1ccccc1CCNS(=O)(=O)[C@H]1CON(C)[C@H]1c1ccc(N(C)C)cc1 ZINC000248048045 559260643 /nfs/dbraw/zinc/26/06/43/559260643.db2.gz MUTKJWXDGDEPTR-SFTDATJTSA-N 0 0 419.547 2.210 50 10 HECARN O=C(COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Cl)Nc1ccccc1 ZINC000409057107 560670512 /nfs/dbraw/zinc/67/05/12/560670512.db2.gz OZKZIWANTQYWRU-UHFFFAOYSA-N 0 0 415.858 2.272 50 10 HECARN Cc1cc(C(=O)COC(=O)[C@H](C)NC(N)=O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000005694696 560786577 /nfs/dbraw/zinc/78/65/77/560786577.db2.gz NHYNJQVHXYYROT-NSHDSACASA-N 0 0 409.389 2.478 50 10 HECARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C(=O)[O-])[NH2+][C@@H](c4cc(Cl)ccc4O)[C@H]3C2=O)cc1 ZINC000106937964 560894851 /nfs/dbraw/zinc/89/48/51/560894851.db2.gz RMBALRUXMNXDFA-LUKYLMHMSA-N 0 0 400.818 2.257 50 10 HECARN COc1ccc2c3c(n(N4CCN(C)CC4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405297 568492664 /nfs/dbraw/zinc/49/26/64/568492664.db2.gz YQEARBSDJYOSDN-UHFFFAOYSA-N 0 0 405.454 2.114 50 10 HECARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(Br)cc3)C(=N)N21 ZINC000020205779 568594078 /nfs/dbraw/zinc/59/40/78/568594078.db2.gz UVWOGJIAFHUDFE-KUHKOJGPSA-N 0 0 413.278 2.070 50 10 HECARN COc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)cc1OC ZINC000020207227 568594234 /nfs/dbraw/zinc/59/42/34/568594234.db2.gz DMENUIWUIZJVDQ-WGAGLLEQSA-N 0 0 422.488 2.104 50 10 HECARN COc1ccc(OC)c([C@@H]2CC(=O)NC(NC(=O)c3cc(OC)cc(OC)c3)=N2)c1 ZINC000020530900 568626886 /nfs/dbraw/zinc/62/68/86/568626886.db2.gz YRDLEWUIZXNVHW-KRWDZBQOSA-N 0 0 413.430 2.068 50 10 HECARN COc1ccc(N2CCN(C(=O)C3CCN(c4ccc(OC)nn4)CC3)CC2)cc1 ZINC000095478017 568631451 /nfs/dbraw/zinc/63/14/51/568631451.db2.gz JAPALZDMULRBAI-UHFFFAOYSA-N 0 0 411.506 2.059 50 10 HECARN Cc1cc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(C)n1-c1ccc(C)cc1 ZINC000004057885 568936663 /nfs/dbraw/zinc/93/66/63/568936663.db2.gz MRNPVKQNNIYESN-SFHVURJKSA-N 0 0 418.515 2.205 50 10 HECARN COc1ccc(OC)c([C@H]2CC(=O)NC(NC(=O)c3ccc(OC)c(OC)c3)=N2)c1 ZINC000006817951 569138830 /nfs/dbraw/zinc/13/88/30/569138830.db2.gz IEVFNHQHWBMLSO-OAHLLOKOSA-N 0 0 413.430 2.068 50 10 HECARN COc1ccc(N2CCN(c3nc(C(=O)NC[C@H]4CCCO4)cs3)CC2)cc1 ZINC000065211505 569196450 /nfs/dbraw/zinc/19/64/50/569196450.db2.gz LTFIOCRWZDOEPV-QGZVFWFLSA-N 0 0 402.520 2.387 50 10 HECARN COc1ccc2[nH]c([C@H](C)NC(=O)c3cc(NS(C)(=O)=O)ccc3O)nc2c1 ZINC000170598447 569242558 /nfs/dbraw/zinc/24/25/58/569242558.db2.gz NVUKRLRQDVDJGU-JTQLQIEISA-N 0 0 404.448 2.140 50 10 HECARN COc1ccccc1N1CCN(C(=O)Cc2c(C)c3ccc(O)c(O)c3oc2=O)CC1 ZINC000008792501 571120033 /nfs/dbraw/zinc/12/00/33/571120033.db2.gz AFHALUBBCAJVRO-UHFFFAOYSA-N 0 0 424.453 2.413 50 10 biogenic HECARN CCCCN1C(=O)[C@@H]2[C@H](c3ccc(OC)cc3O)[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@H]2C1=O ZINC000245234390 571219010 /nfs/dbraw/zinc/21/90/10/571219010.db2.gz APXRCPCJZBJNDW-RQXXJAGISA-N 0 0 418.490 2.316 50 10 HECARN O=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)NCCCN1CCCC1=O ZINC000009476848 571261681 /nfs/dbraw/zinc/26/16/81/571261681.db2.gz VRJMZMJKSCDAOH-NTCAYCPXSA-N 0 0 403.529 2.017 50 10 HECARN COc1ccc(N2CCN(C(=O)Cc3c(C)c4ccc(O)c(O)c4oc3=O)CC2)cc1 ZINC000008764451 132333101 /nfs/dbraw/zinc/33/31/01/132333101.db2.gz IKOJJVPOCHGCJQ-UHFFFAOYSA-N 0 0 424.453 2.413 50 10 biogenic HECARN COc1ccc(N2CCN(C(=O)Cc3csc(NC(=O)C4CC4)n3)CC2)cc1 ZINC000009573757 132341319 /nfs/dbraw/zinc/34/13/19/132341319.db2.gz WPOMDICAGNJLAK-UHFFFAOYSA-N 0 0 400.504 2.392 50 10 HECARN COC(=O)C1=CN(C2CC2)c2cc(N3CCN(C(C)C)CC3)c(F)cc2S1(=O)=O ZINC000033140734 132777298 /nfs/dbraw/zinc/77/72/98/132777298.db2.gz CISYBHKBSZDMSG-UHFFFAOYSA-N 0 0 423.510 2.127 50 10 HECARN O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCc1ccc(N2CCCC2)cc1 ZINC000032914687 526710504 /nfs/dbraw/zinc/71/05/04/526710504.db2.gz ICKZZRWWHFQODV-UHFFFAOYSA-N 0 0 410.430 2.237 50 10 HECARN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N1CCOCC1 ZINC000001144503 557206704 /nfs/dbraw/zinc/20/67/04/557206704.db2.gz YURUKVAQJKTZHR-WJDWOHSUSA-N 0 0 420.512 2.256 50 10 HECARN CN1C(=O)C(=Cc2ccccc2OCC(=O)Nc2ccccc2)C(=O)N(C)C1=S ZINC000001151092 557210971 /nfs/dbraw/zinc/21/09/71/557210971.db2.gz SPYFOVQVZBLQJB-UHFFFAOYSA-N 0 0 409.467 2.303 50 10 HECARN CC(C)CN1C(=O)/C(=C/c2c(NCCCO)nc3ccccn3c2=O)SC1=S ZINC000001883110 557294019 /nfs/dbraw/zinc/29/40/19/557294019.db2.gz SLLOUNKHOPBWNS-UVTDQMKNSA-N 0 0 418.544 2.346 50 10 HECARN COC(=O)c1ccccc1-n1c(C)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1C ZINC000004083670 557511246 /nfs/dbraw/zinc/51/12/46/557511246.db2.gz FTHPLASYTJDLBH-UHFFFAOYSA-N 0 0 411.483 2.479 50 10 HECARN CN1CCc2cc([C@@H](CNS(=O)(=O)c3ccccc3)N3CCOCC3)ccc21 ZINC000022735646 557808218 /nfs/dbraw/zinc/80/82/18/557808218.db2.gz NUFNKPGBVNJHRQ-OAQYLSRUSA-N 0 0 401.532 2.031 50 10 HECARN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1ccc(C)cc1 ZINC000004548467 558672548 /nfs/dbraw/zinc/67/25/48/558672548.db2.gz QRJFLGMPEICUFI-UHFFFAOYSA-N 0 0 412.467 2.376 50 10 HECARN C[C@H]1CCCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)C1 ZINC000072442017 558981903 /nfs/dbraw/zinc/98/19/03/558981903.db2.gz HIQJKHZFDHJIFO-PKOBYXMFSA-N 0 0 422.595 2.058 50 10 HECARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2)N2CCOCC2)cc1 ZINC000022998857 558984551 /nfs/dbraw/zinc/98/45/51/558984551.db2.gz ZKTUPZFHNDPQBG-HXUWFJFHSA-N 0 0 414.481 2.020 50 10 HECARN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)c(C)c1 ZINC000022998901 558984678 /nfs/dbraw/zinc/98/46/78/558984678.db2.gz SKNXDIYSOZRHBO-JOCHJYFZSA-N 0 0 424.545 2.498 50 10 HECARN COc1ccc(N2CCN(C(=O)NCC(=O)Nc3nnc(C(C)C)s3)CC2)cc1 ZINC000072406439 558986942 /nfs/dbraw/zinc/98/69/42/558986942.db2.gz OLDJGVSCUFBVFS-UHFFFAOYSA-N 0 0 418.523 2.140 50 10 HECARN COc1ccc(N2CCN(C[C@@H](O)COc3c(OC)cccc3OC)CC2)cc1 ZINC000085842856 559057578 /nfs/dbraw/zinc/05/75/78/559057578.db2.gz BYQQSSSIBFCTJP-GOSISDBHSA-N 0 0 402.491 2.274 50 10 HECARN O=C(CCN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)NCCc1c[nH]cn1 ZINC000005208986 560538744 /nfs/dbraw/zinc/53/87/44/560538744.db2.gz JTPCAHYGVWLYDN-DHDCSXOGSA-N 0 0 404.492 2.499 50 10 HECARN COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nc(N)nc(N)n3)c2C)cc1 ZINC000005226317 560545991 /nfs/dbraw/zinc/54/59/91/560545991.db2.gz ADTUSFLUYNWEMC-UHFFFAOYSA-N 0 0 412.475 2.205 50 10 HECARN COc1ccc(N2CCN(C(=O)CSc3cc(-n4cccn4)ncn3)CC2)cc1 ZINC000049404233 568448503 /nfs/dbraw/zinc/44/85/03/568448503.db2.gz RYWPBUVEAOUDKZ-UHFFFAOYSA-N 0 0 410.503 2.112 50 10 HECARN COc1ccc2c3c(n(Cc4ncn(C)n4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404926 568492485 /nfs/dbraw/zinc/49/24/85/568492485.db2.gz JHSUDFSFMNODSE-UHFFFAOYSA-N 0 0 402.410 2.407 50 10 HECARN CN(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccnc2)cc1 ZINC000000951777 568757257 /nfs/dbraw/zinc/75/72/57/568757257.db2.gz LISUYWICDWWBQD-RVKKMQEKSA-N 0 0 408.380 2.252 50 10 HECARN O=C(COc1ccccc1)NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])o2)SC1=S ZINC000028628988 568798778 /nfs/dbraw/zinc/79/87/78/568798778.db2.gz FZAQQWPOGXVVMQ-WQLSENKSSA-N 0 0 405.413 2.499 50 10 HECARN COC(=O)/C=C1/SC(N2N=C(c3ccc(F)cc3)C[C@@]2(O)C(F)(F)F)=NC1=O ZINC000001415533 568933975 /nfs/dbraw/zinc/93/39/75/568933975.db2.gz GYOHTTOGTOTQII-KDHUCADRSA-N 0 0 417.340 2.173 50 10 HECARN O=C(CCN1C(=O)C(=Cc2ccccc2)SC1=S)NN1C(=O)CSC1=S ZINC000001909901 569058071 /nfs/dbraw/zinc/05/80/71/569058071.db2.gz VANAOTAONQZQLK-FLIBITNWSA-N 0 0 423.566 2.169 50 10 HECARN O=c1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(O)c(O)c2o1 ZINC000019370031 569124406 /nfs/dbraw/zinc/12/44/06/569124406.db2.gz JTLVZXSRKQAEIN-UHFFFAOYSA-N 0 0 410.426 2.251 50 10 biogenic HECARN COc1ccc(N2CCN(C(=O)C3CCN(c4cncnc4N(C)C)CC3)CC2)cc1 ZINC000065226255 569199788 /nfs/dbraw/zinc/19/97/88/569199788.db2.gz QUXROSQCXBTKOK-UHFFFAOYSA-N 0 0 424.549 2.116 50 10 HECARN COc1ccc(N2CCN(C(=O)COc3ccc(NC(=O)C4CC4)cn3)CC2)cc1 ZINC000065245701 569205265 /nfs/dbraw/zinc/20/52/65/569205265.db2.gz CDJSHJNTDCSBMS-UHFFFAOYSA-N 0 0 410.474 2.166 50 10 HECARN Cc1cc(C(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)c(C)n1-c1ccccc1 ZINC000007181330 569227724 /nfs/dbraw/zinc/22/77/24/569227724.db2.gz QEJCLAPNLNTRMB-UHFFFAOYSA-N 0 0 413.499 2.389 50 10 HECARN COc1ccc(N2CCN(C(=O)Cc3c(C)c4c(O)cc(O)cc4oc3=O)CC2)cc1 ZINC000008792500 571120209 /nfs/dbraw/zinc/12/02/09/571120209.db2.gz XLVDKXJGUKIUJO-UHFFFAOYSA-N 0 0 424.453 2.413 50 10 biogenic HECARN O=C(CSc1nccs1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000040115119 571172758 /nfs/dbraw/zinc/17/27/58/571172758.db2.gz JWIXISAVQUWBRT-UHFFFAOYSA-N 0 0 423.994 2.483 50 10 HECARN CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccc(N2CCOCC2)cc1 ZINC000008189222 132328526 /nfs/dbraw/zinc/32/85/26/132328526.db2.gz VGCFNMZXBPSFJT-UHFFFAOYSA-N 0 0 422.529 2.486 50 10 HECARN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000009111069 132335955 /nfs/dbraw/zinc/33/59/55/132335955.db2.gz BUQTUCBJTUOXEA-CPNJWEJPSA-N 0 0 424.526 2.187 50 10 HECARN CC(C)CNc1cc(N2CCN(CCO)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000020572874 519749571 /nfs/dbraw/zinc/74/95/71/519749571.db2.gz OUNILBZVXSCVEE-UHFFFAOYSA-N 0 0 422.529 2.226 50 10 HECARN COc1cc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC(C)C)SC3=NC2=O)ccc1O ZINC000020208664 521957581 /nfs/dbraw/zinc/95/75/81/521957581.db2.gz SGTAEFDLGSSMCD-RENHWFJASA-N 0 0 422.488 2.048 50 10 HECARN COc1ccc(N2C[C@@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)CC2=O)cc1 ZINC000044667841 524442407 /nfs/dbraw/zinc/44/24/07/524442407.db2.gz MLOADXHDTYFORZ-KRWDZBQOSA-N 0 0 409.486 2.406 50 10 HECARN COc1ccc(N2CCN(C(=O)Cn3cnc4ccc(Cl)cc4c3=O)CC2)cc1 ZINC000005172225 536683989 /nfs/dbraw/zinc/68/39/89/536683989.db2.gz GWOTZLSOZBBNDR-UHFFFAOYSA-N 0 0 412.877 2.407 50 10 HECARN COc1ccc(N2CCN(C3=N[C@@H](C(=O)Nc4cccc(C)c4)CC(=O)N3)CC2)cc1 ZINC000004973724 536693456 /nfs/dbraw/zinc/69/34/56/536693456.db2.gz UFNAFIYHIQAMHL-HXUWFJFHSA-N 0 0 421.501 2.009 50 10 HECARN O=C(CN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2)C1=O)N1CCOCC1 ZINC000001133989 557199947 /nfs/dbraw/zinc/19/99/47/557199947.db2.gz UCWNTIHLWWZDCN-LGMDPLHJSA-N 0 0 401.488 2.182 50 10 HECARN N=C1/C(=C\c2ccc(Br)cc2)C(=O)N=C2SC(N3CCOCC3)=NN21 ZINC000020356623 558357301 /nfs/dbraw/zinc/35/73/01/558357301.db2.gz LTSNIYCIOPCNLU-OAPNILDGSA-N 0 0 420.292 2.358 50 10 HECARN O=C(c1cc2ccccc2c(C[NH+]2CCN(C(=O)C3CC3)CC2)c1[O-])N1CCOCC1 ZINC000012790210 558465089 /nfs/dbraw/zinc/46/50/89/558465089.db2.gz RIBHNVIVGZCIQJ-UHFFFAOYSA-N 0 0 423.513 2.072 50 10 HECARN CC(C)[C@@H]1NC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000013115724 558516053 /nfs/dbraw/zinc/51/60/53/558516053.db2.gz WNJRJDCMWAWMBB-BZSNNMDCSA-N 0 0 406.413 2.377 50 10 HECARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000013144114 558522697 /nfs/dbraw/zinc/52/26/97/558522697.db2.gz QVVUVUFAZOMDEA-LVBDUCALSA-N 0 0 408.454 2.461 50 10 HECARN O=C(Cn1ccc(=O)[nH]c1=O)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc21 ZINC000010912846 558561933 /nfs/dbraw/zinc/56/19/33/558561933.db2.gz BNESRQRJIMUXMW-QFIPXVFZSA-N 0 0 401.422 2.301 50 10 HECARN COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4)CC2)cc1 ZINC000015725985 558750536 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50 10 HECARN c1cc(N(C[C@@H]2CO2)C[C@@H]2CO2)ccc1Cc1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1 ZINC000002566945 557357162 /nfs/dbraw/zinc/35/71/62/557357162.db2.gz FAUAZXVRLVIARB-ZGFBMJKBSA-N 0 0 422.525 2.485 50 10 HECARN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cccc(OC)c1O)[NH2+][C@@]2(CC(C)C)C(=O)[O-] ZINC000019848806 558295151 /nfs/dbraw/zinc/29/51/51/558295151.db2.gz WJCIXUMIZZRTKY-ACTFIFLWSA-N 0 0 418.490 2.316 50 10 HECARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NN1CCOCC1 ZINC000013810346 558595414 /nfs/dbraw/zinc/59/54/14/558595414.db2.gz OSGHSMCLAKJFRG-KAMYIIQDSA-N 0 0 411.936 2.295 50 10 HECARN O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2O)OCO3)CC1 ZINC000025286236 558636836 /nfs/dbraw/zinc/63/68/36/558636836.db2.gz COXUMQOUEHNIFM-UHFFFAOYSA-N 0 0 410.879 2.281 50 10 HECARN CCN(CC)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1 ZINC000015010545 558700178 /nfs/dbraw/zinc/70/01/78/558700178.db2.gz VDXQRZFZLVWUIT-LGMDPLHJSA-N 0 0 403.504 2.428 50 10 HECARN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1 ZINC000022998831 558984566 /nfs/dbraw/zinc/98/45/66/558984566.db2.gz JQLSYQOVWAIHHJ-NRFANRHFSA-N 0 0 410.518 2.189 50 10 HECARN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1 ZINC000022998829 558984569 /nfs/dbraw/zinc/98/45/69/558984569.db2.gz JQLSYQOVWAIHHJ-OAQYLSRUSA-N 0 0 410.518 2.189 50 10 HECARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cccn3-c3cccc(F)c3)C(=N)N21 ZINC000020211383 568594420 /nfs/dbraw/zinc/59/44/20/568594420.db2.gz QJHKRTMBSSGXHB-KWWXOIQGSA-N 0 0 417.447 2.238 50 10 HECARN COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3cc(C)ccc3C)CC2)cc1 ZINC000056997822 568822889 /nfs/dbraw/zinc/82/28/89/568822889.db2.gz IXZDZVGGSQYOPS-UHFFFAOYSA-N 0 0 410.518 2.189 50 10 HECARN COc1ccc(N(CCC(N)=O)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1 ZINC000012538794 568846701 /nfs/dbraw/zinc/84/67/01/568846701.db2.gz AOBAZGWQDQDHGR-HNNXBMFYSA-N 0 0 410.474 2.141 50 10 HECARN COc1ccc(N2CCN(C(=O)COC(=O)c3[nH]c(C)c(C(C)=O)c3C)CC2)cc1 ZINC000003555684 568915401 /nfs/dbraw/zinc/91/54/01/568915401.db2.gz QOEKZMARJRCCOS-UHFFFAOYSA-N 0 0 413.474 2.348 50 10 HECARN CN(C)c1ccc(CN(C(=O)c2ccccc2[N+](=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004164061 568918450 /nfs/dbraw/zinc/91/84/50/568918450.db2.gz RLGWIPXYTKKFRI-QGZVFWFLSA-N 0 0 417.487 2.490 50 10 HECARN CN(C)c1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004164027 568918452 /nfs/dbraw/zinc/91/84/52/568918452.db2.gz NLZVLHRYJVBLMD-LJQANCHMSA-N 0 0 417.487 2.490 50 10 HECARN CC[C@]1(C(=O)[O-])[NH2+][C@H](c2cccc(OC)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000245235648 569055246 /nfs/dbraw/zinc/05/52/46/569055246.db2.gz MOQAUDDKBXNPOO-FSTVOOFJSA-N 0 0 410.426 2.084 50 10 HECARN COc1ccc(CC(=O)c2ccc([O-])c(C[NH+]3CCN(C)CC3)c2O)cc1OC ZINC000022854461 569066356 /nfs/dbraw/zinc/06/63/56/569066356.db2.gz XPGHZGAQTYULHK-UHFFFAOYSA-N 0 0 400.475 2.288 50 10 HECARN Cc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(=O)oc2c1cc1c3c2CCCN3CCC1 ZINC000002110362 569283990 /nfs/dbraw/zinc/28/39/90/569283990.db2.gz FHJWRSMAGWNFTB-UHFFFAOYSA-N 0 0 421.453 2.234 50 10 biogenic HECARN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Nc1cccc(N2CCC(C(N)=O)CC2)c1 ZINC000078869146 569420947 /nfs/dbraw/zinc/42/09/47/569420947.db2.gz TYKIWHJNXJJSHT-UHFFFAOYSA-N 0 0 418.475 2.406 50 10 HECARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1 ZINC000040092597 571161531 /nfs/dbraw/zinc/16/15/31/571161531.db2.gz MLJZSOZIDHNEJD-HXUWFJFHSA-N 0 0 414.550 2.409 50 10 HECARN C[C@@H](C(=O)NCCc1c[nH]cn1)N1C(=O)C(=Cc2cccc(F)c2)SC1=S ZINC000009187746 571235231 /nfs/dbraw/zinc/23/52/31/571235231.db2.gz YYAKONUNISDLTD-LWHXSLQUSA-N 0 0 404.492 2.497 50 10 HECARN CCCCOC(=O)c1ccc(NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)N=C2C)cc1 ZINC000009423030 571257462 /nfs/dbraw/zinc/25/74/62/571257462.db2.gz BZKMUWLVGBEPSG-YPOUMIDOSA-N 0 0 419.503 2.345 50 10 HECARN CCN(/C=C1\SC(=S)N(CCc2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000009530657 571266877 /nfs/dbraw/zinc/26/68/77/571266877.db2.gz 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CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CC2)N2CCc3ccccc3C2)cc1 ZINC000035392519 569034718 /nfs/dbraw/zinc/03/47/18/569034718.db2.gz GPMHLSFROYGXAJ-QFIPXVFZSA-N 0 0 406.530 2.247 50 10 HECARN CCCCN1C(=O)[C@@H]2[C@H](c3cccc(OC)c3O)[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]2C1=O ZINC000245257071 569055610 /nfs/dbraw/zinc/05/56/10/569055610.db2.gz WJCIXUMIZZRTKY-GEYWLOKFSA-N 0 0 418.490 2.316 50 10 HECARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cccc(OC)c2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000169298255 569065714 /nfs/dbraw/zinc/06/57/14/569065714.db2.gz YNBOUNHVJFIIOE-NWFVXXGESA-N 0 0 424.453 2.474 50 10 HECARN Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)NCc2ccc(N(C)C)cc2)n1C ZINC000064922553 569122338 /nfs/dbraw/zinc/12/23/38/569122338.db2.gz HFWPBHMTOCOUOR-UHFFFAOYSA-N 0 0 404.536 2.114 50 10 HECARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4nnc5ccccn54)C3)CC2)cc1 ZINC000065312651 569222231 /nfs/dbraw/zinc/22/22/31/569222231.db2.gz MLZAATYRENZVKE-SFHVURJKSA-N 0 0 420.517 2.303 50 10 HECARN 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HECARN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1 ZINC000020604056 568636127 /nfs/dbraw/zinc/63/61/27/568636127.db2.gz LSRASDKJBIHEAE-NRFANRHFSA-N 0 0 419.547 2.113 50 10 HECARN COc1cccc(CNC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n32)c1 ZINC000021537494 568712787 /nfs/dbraw/zinc/71/27/87/568712787.db2.gz DAOBKHNNPSTHJJ-UHFFFAOYSA-N 0 0 411.443 2.095 50 10 HECARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccc(OC)c([N+](=O)[O-])c1 ZINC000000897935 568748787 /nfs/dbraw/zinc/74/87/87/568748787.db2.gz ZEZLSVGRTCPRDW-WJQTUHTMSA-N 0 0 402.403 2.455 50 10 HECARN COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCc2nc(N)nc(N)n2)c1C ZINC000012527845 568843786 /nfs/dbraw/zinc/84/37/86/568843786.db2.gz ADLNJEXZWPQTOF-UHFFFAOYSA-N 0 0 402.842 2.463 50 10 HECARN CCOC(=O)Cc1csc(NC(=O)Nc2ccc(O)c(CN3CCOCC3)c2)n1 ZINC000084793523 568959861 /nfs/dbraw/zinc/95/98/61/568959861.db2.gz MONJNBGVSNHTHH-UHFFFAOYSA-N 0 0 420.491 2.431 50 10 HECARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCO)nc3ccc(C)cn3c2=O)SC1=S ZINC000006355837 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403.533 2.349 50 10 HECARN CCCCOC(=O)c1ccc(NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)N=C2C)cc1 ZINC000009423031 571257422 /nfs/dbraw/zinc/25/74/22/571257422.db2.gz BZKMUWLVGBEPSG-BOFQVRIASA-N 0 0 419.503 2.345 50 10 HECARN O=C1/C(=C\c2ccccc2O)SC(=S)N1NC1=NS(=O)(=O)c2ccccc21 ZINC000009949063 571291308 /nfs/dbraw/zinc/29/13/08/571291308.db2.gz DIWBQRDEDUNGMK-UKTHLTGXSA-N 0 0 417.493 2.247 50 10 HECARN CCc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000007041233 132322209 /nfs/dbraw/zinc/32/22/09/132322209.db2.gz IEWMIPVDFFGOQJ-UHFFFAOYSA-N 0 0 406.490 2.260 50 10 HECARN COC(=O)c1cc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc([N+](=O)[O-])c1 ZINC000012556168 132363638 /nfs/dbraw/zinc/36/36/38/132363638.db2.gz KFOYKIQQXBINMF-UHFFFAOYSA-N 0 0 413.430 2.490 50 10 HECARN CN(C)c1ccc(/C=C/C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)cc1 ZINC000032904626 522128294 /nfs/dbraw/zinc/12/82/94/522128294.db2.gz KLFCWQKWVQWKPE-JLHYYAGUSA-N 0 0 406.530 2.226 50 10 HECARN CC[C@H](C)N1C(=O)/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC1=S ZINC000005042499 557628847 /nfs/dbraw/zinc/62/88/47/557628847.db2.gz FDSYTDPHUWZKFT-KBICQTFXSA-N 0 0 404.517 2.098 50 10 HECARN CN(C)c1ccc([C@@H](CNC(=O)COc2ccccc2F)N2CCOCC2)cc1 ZINC000022664900 557713791 /nfs/dbraw/zinc/71/37/91/557713791.db2.gz QJNVJTYZUWBZDH-HXUWFJFHSA-N 0 0 401.482 2.460 50 10 HECARN CN(C)c1ccc([C@@H](CNS(C)(=O)=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000022666219 557715714 /nfs/dbraw/zinc/71/57/14/557715714.db2.gz CPEPGUQXBSDDGV-OAQYLSRUSA-N 0 0 402.564 2.165 50 10 HECARN CN(C)c1ccc(CNC(=O)[C@@H](CCC(N)=O)NC(=O)c2ccc(Cl)cc2)cc1 ZINC000008746100 557805243 /nfs/dbraw/zinc/80/52/43/557805243.db2.gz KMGXQQBNQDEBCN-GOSISDBHSA-N 0 0 416.909 2.086 50 10 HECARN Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c1 ZINC000022733907 557807632 /nfs/dbraw/zinc/80/76/32/557807632.db2.gz GDZZJBWMNBFPFZ-JOCHJYFZSA-N 0 0 422.529 2.116 50 10 HECARN Cc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)s1 ZINC000022735728 557808165 /nfs/dbraw/zinc/80/81/65/557808165.db2.gz 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COc1cccc(-n2c(C)cc(C(=O)NC3CCN(S(C)(=O)=O)CC3)c2C)c1 ZINC000029825426 558722069 /nfs/dbraw/zinc/72/20/69/558722069.db2.gz NDPQPBDVQVOYHI-UHFFFAOYSA-N 0 0 405.520 2.257 50 10 HECARN CCOc1cc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)ccc1O ZINC000015724053 558773737 /nfs/dbraw/zinc/77/37/37/558773737.db2.gz JAKBVEUMXICYID-YBEGLDIGSA-N 0 0 401.444 2.244 50 10 HECARN COc1ccc(N2CCN(C(=O)CNC(=O)Cc3ccc(Cl)cc3)CC2)cc1 ZINC000006709821 558781911 /nfs/dbraw/zinc/78/19/11/558781911.db2.gz YFWYOIWKHPCCMF-UHFFFAOYSA-N 0 0 401.894 2.356 50 10 HECARN O=C1NC(=S)NC(=O)C1=CNc1nc(-c2cccc(Br)c2)cs1 ZINC000017149879 558824283 /nfs/dbraw/zinc/82/42/83/558824283.db2.gz HNDKPNNVQOGFAW-UHFFFAOYSA-N 0 0 409.290 2.399 50 10 HECARN Cc1c(C(=O)NCc2ccc(N3CCOCC3)cc2)cccc1N(C)S(C)(=O)=O ZINC000065363439 558974504 /nfs/dbraw/zinc/97/45/04/558974504.db2.gz YQMLSDIPWBKEQF-UHFFFAOYSA-N 0 0 417.531 2.157 50 10 HECARN CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(N(C)C)cc3)C(=N)N21 ZINC000004905485 559199809 /nfs/dbraw/zinc/19/98/09/559199809.db2.gz YLPVLAFPNNCYRJ-KXXGJRMMSA-N 0 0 405.505 2.152 50 10 HECARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000008843427 560639800 /nfs/dbraw/zinc/63/98/00/560639800.db2.gz JLZWYCGSPPNHII-OXRZLYTFSA-N 0 0 423.494 2.067 50 10 HECARN CCOC(=O)[C@@H]1[C@@H](c2c(O)ccc3ccccc32)NC(=S)N[C@]1(O)C(F)(F)F ZINC000057531344 568852047 /nfs/dbraw/zinc/85/20/47/568852047.db2.gz DJMMCNRANUGDIQ-JJRVBVJISA-N 0 0 414.405 2.494 50 10 HECARN CN(C)c1ccc(CNC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1 ZINC000012554342 568855031 /nfs/dbraw/zinc/85/50/31/568855031.db2.gz GVWGJBKHJHKEMU-IBGZPJMESA-N 0 0 417.531 2.140 50 10 HECARN CN(C)c1ccc(CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1 ZINC000012563081 568859014 /nfs/dbraw/zinc/85/90/14/568859014.db2.gz VCSKXKGQSNATHE-UHFFFAOYSA-N 0 0 420.491 2.294 50 10 HECARN COc1ccc(N2C[C@@H](NC(=O)N3CCN(c4ccc(OC)cc4)CC3)CC2=O)cc1 ZINC000004273344 568957794 /nfs/dbraw/zinc/95/77/94/568957794.db2.gz LREYTABRAGOUNR-KRWDZBQOSA-N 0 0 424.501 2.341 50 10 HECARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000248197120 569057665 /nfs/dbraw/zinc/05/76/65/569057665.db2.gz QVVUVUFAZOMDEA-KCESLBEFSA-N 0 0 408.454 2.461 50 10 HECARN COc1ccc(CCNC(=O)Cc2c(C)c3ccc(O)c(O)c3oc2=O)cc1OC ZINC000006623887 569075358 /nfs/dbraw/zinc/07/53/58/569075358.db2.gz FREJFNQDDHRGEC-UHFFFAOYSA-N 0 0 413.426 2.431 50 10 biogenic HECARN CCOc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)c1O ZINC000169704737 569141086 /nfs/dbraw/zinc/14/10/86/569141086.db2.gz KZXJWBQRSPEOQL-BDXSIMOUSA-N 0 0 410.426 2.003 50 10 HECARN COc1ccc(N2CCN(c3nc(C(=O)NC[C@@H]4CCCO4)cs3)CC2)cc1 ZINC000065211503 569196408 /nfs/dbraw/zinc/19/64/08/569196408.db2.gz LTFIOCRWZDOEPV-KRWDZBQOSA-N 0 0 402.520 2.387 50 10 HECARN CC1=NN(c2ccc(F)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccccc2)c1O ZINC000013370503 569255336 /nfs/dbraw/zinc/25/53/36/569255336.db2.gz GDRVCQNNCDWEKD-WJDWOHSUSA-N 0 0 406.373 2.177 50 10 HECARN COc1ccc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2C3=O)cc1O ZINC000253427291 569368445 /nfs/dbraw/zinc/36/84/45/569368445.db2.gz YBBMHLARFUJWQK-UHFFFAOYSA-N 0 0 415.405 2.225 50 10 HECARN CCS(=O)(=O)N(C)c1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1 ZINC000013670933 132458728 /nfs/dbraw/zinc/45/87/28/132458728.db2.gz IHAVWWAUPYRAHB-UHFFFAOYSA-N 0 0 417.531 2.239 50 10 HECARN CCN(CC)c1ccc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1 ZINC000020207605 520880749 /nfs/dbraw/zinc/88/07/49/520880749.db2.gz OWRJQLCFSBFYNF-RBOLIFNISA-N 0 0 405.505 2.154 50 10 HECARN Cc1cc(C)c2c(N)c(C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)sc2n1 ZINC000032745428 524342736 /nfs/dbraw/zinc/34/27/36/524342736.db2.gz IBRJFSFZVMHEFS-UHFFFAOYSA-N 0 0 406.508 2.025 50 10 HECARN COc1cccc(C(=O)NC2=N[C@H](c3ccc(OC)c(OC)c3OC)CC(=O)N2)c1 ZINC000020530867 525811801 /nfs/dbraw/zinc/81/18/01/525811801.db2.gz LXMJZSHRVDGYTF-HNNXBMFYSA-N 0 0 413.430 2.068 50 10 HECARN COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)o1 ZINC000001186557 557234429 /nfs/dbraw/zinc/23/44/29/557234429.db2.gz ZLZCAZNRJDDATF-UHFFFAOYSA-N 0 0 401.400 2.462 50 10 HECARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2F)N2CCOCC2)cc1 ZINC000022665964 557715486 /nfs/dbraw/zinc/71/54/86/557715486.db2.gz YNDLRFZDLSPAOB-LJQANCHMSA-N 0 0 407.511 2.244 50 10 HECARN CC[C@H](C)N1C(=O)/C(=C/c2c(NCCO)nc3ccc(C)cn3c2=O)SC1=S ZINC000002620773 557735246 /nfs/dbraw/zinc/73/52/46/557735246.db2.gz HIQLQWRCBKHKHJ-CJAAZZPWSA-N 0 0 418.544 2.407 50 10 HECARN CN1CCc2cc([C@H](CNC(=O)COc3ccc(F)cc3)N3CCOCC3)ccc21 ZINC000022733566 557807425 /nfs/dbraw/zinc/80/74/25/557807425.db2.gz RJZPEJVRZUNCMN-QFIPXVFZSA-N 0 0 413.493 2.387 50 10 HECARN CN1CCc2cc([C@H](CNS(=O)(=O)c3ccccc3)N3CCOCC3)ccc21 ZINC000022735649 557808271 /nfs/dbraw/zinc/80/82/71/557808271.db2.gz NUFNKPGBVNJHRQ-NRFANRHFSA-N 0 0 401.532 2.031 50 10 HECARN CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C\c3ccc(O)c(O)c3)C(=N)N21 ZINC000025076033 558630580 /nfs/dbraw/zinc/63/05/80/558630580.db2.gz RQRNKANQNVONRU-GUAAEFLASA-N 0 0 415.452 2.370 50 10 HECARN Cc1ccc(/C=C2\SC(=S)N(CC(=O)NCCCN3CCOCC3)C2=O)cc1 ZINC000015799613 558753741 /nfs/dbraw/zinc/75/37/41/558753741.db2.gz ACWGZZSKUKTWQL-LGMDPLHJSA-N 0 0 419.572 2.035 50 10 HECARN COc1ccc(N2CCN(C(=O)CCn3c4ccccc4nc(C)c3=O)CC2)cc1 ZINC000033005159 558827284 /nfs/dbraw/zinc/82/72/84/558827284.db2.gz YQMLHDNMNRWYAX-UHFFFAOYSA-N 0 0 406.486 2.452 50 10 HECARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1 ZINC000022553968 559012169 /nfs/dbraw/zinc/01/21/69/559012169.db2.gz ROXSVTHVYLYGQN-SSZFMOIBSA-N 0 0 405.545 2.061 50 10 HECARN c1cc(N(C[C@@H]2CO2)C[C@@H]2CO2)ccc1Cc1ccc(N(C[C@@H]2CO2)C[C@H]2CO2)cc1 ZINC000100246498 559133312 /nfs/dbraw/zinc/13/33/12/559133312.db2.gz FAUAZXVRLVIARB-VPBXCIAMSA-N 0 0 422.525 2.485 50 10 HECARN CN(C)c1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1 ZINC000005033069 559231606 /nfs/dbraw/zinc/23/16/06/559231606.db2.gz JUAWRNWGNOZMFR-HXBSJJRASA-N 0 0 410.503 2.384 50 10 HECARN CC(C)CNC(=O)COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000005452745 560589555 /nfs/dbraw/zinc/58/95/55/560589555.db2.gz UTCQGKJKXQSBKK-UHFFFAOYSA-N 0 0 410.382 2.299 50 10 HECARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NN=c1[nH]c2ccccc2[nH]1 ZINC000005694518 560786496 /nfs/dbraw/zinc/78/64/96/560786496.db2.gz WOJNVXCGSATGEJ-UHFFFAOYSA-N 0 0 404.521 2.435 50 10 HECARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 ZINC000103003758 560836359 /nfs/dbraw/zinc/83/63/59/560836359.db2.gz CXSBRJVTNIVWIT-ASKKUZCQSA-N 0 0 400.818 2.339 50 10 HECARN COc1cc(C(=O)NC2=N[C@@H](c3ccccc3F)CC(=O)N2)cc(OC)c1OC ZINC000020924677 568651331 /nfs/dbraw/zinc/65/13/31/568651331.db2.gz SOLHIGXJWFAAGI-CQSZACIVSA-N 0 0 401.394 2.199 50 10 HECARN CCc1nnc(-c2cc(S(=O)(=O)N3CCN(c4ccc(OC)cc4)CC3)c[nH]2)o1 ZINC000096321617 568728935 /nfs/dbraw/zinc/72/89/35/568728935.db2.gz WSLUIBYIEKHNAU-UHFFFAOYSA-N 0 0 417.491 2.147 50 10 HECARN COC(=O)CCNc1cccc2c1C(=O)c1cccc(NCCC(=O)OC)c1C2=O ZINC000003880736 568737380 /nfs/dbraw/zinc/73/73/80/568737380.db2.gz ZVYPGCZSQMNFTP-UHFFFAOYSA-N 0 0 410.426 2.412 50 10 HECARN COc1ccc(N2CCN(C(=O)CSc3nnc4nc(C)cc(C)n43)CC2)cc1 ZINC000001365261 568917279 /nfs/dbraw/zinc/91/72/79/568917279.db2.gz YVUWUNCUUOQDIE-UHFFFAOYSA-N 0 0 412.519 2.191 50 10 HECARN O=C1NC(=S)NC(=O)C1=Cc1ccccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000002784849 568932197 /nfs/dbraw/zinc/93/21/97/568932197.db2.gz GNWAARLCNBBBGH-UHFFFAOYSA-N 0 0 422.871 2.022 50 10 HECARN C[C@H](OC(=O)C1=COCCO1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000007988132 568965576 /nfs/dbraw/zinc/96/55/76/568965576.db2.gz FZNQBCUKNPLZDJ-LBPRGKRZSA-N 0 0 407.378 2.220 50 10 HECARN COc1ccc(N2CCN(C(=O)c3cccc(N4CCCS4(=O)=O)c3)CC2)cc1 ZINC000015731565 568981492 /nfs/dbraw/zinc/98/14/92/568981492.db2.gz RYPSRXXXULUNJR-UHFFFAOYSA-N 0 0 415.515 2.198 50 10 HECARN Cc1ccc(S(=O)(=O)N2CCCN(Cc3cc4c(cc3O)OCO4)CC2)cc1 ZINC000008326042 568991832 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C[C@@H]1CCc2sc(C(=O)OCC(=O)NCCN3C(=O)CSC3=S)cc2C1 ZINC000005773821 568487103 /nfs/dbraw/zinc/48/71/03/568487103.db2.gz SFKWMCKBYBKBBW-SNVBAGLBSA-N 0 0 412.558 2.006 50 10 HECARN Cc1csc2nc(CSc3nc(-c4ccco4)nc4cc(=O)[nH]n43)cc(=O)n12 ZINC000020987009 568655260 /nfs/dbraw/zinc/65/52/60/568655260.db2.gz RXQJTGOCUOEJJU-UHFFFAOYSA-N 0 0 412.456 2.348 50 10 HECARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1ccc(OC)c([N+](=O)[O-])c1 ZINC000000897941 568748815 /nfs/dbraw/zinc/74/88/15/568748815.db2.gz ZEZLSVGRTCPRDW-BUYRESAOSA-N 0 0 402.403 2.455 50 10 HECARN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cccc(OC)c1O)[NH2+][C@]2(CC(C)C)C(=O)[O-] ZINC000230010608 568801806 /nfs/dbraw/zinc/80/18/06/568801806.db2.gz WJCIXUMIZZRTKY-DOWNOZBLSA-N 0 0 418.490 2.316 50 10 HECARN Nc1cc(N)cc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1 ZINC000005935429 568830530 /nfs/dbraw/zinc/83/05/30/568830530.db2.gz SOFNEWZQZRRDOT-UHFFFAOYSA-N 0 0 415.405 2.422 50 10 HECARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)cc1 ZINC000019108105 568835224 /nfs/dbraw/zinc/83/52/24/568835224.db2.gz JEOFQBCDCFUSGW-UHFFFAOYSA-N 0 0 405.461 2.110 50 10 HECARN O=C(COC(=O)c1cc(Cl)cc(Cl)c1)NCCN1C(=O)CSC1=S ZINC000003374295 568857663 /nfs/dbraw/zinc/85/76/63/568857663.db2.gz OJGWTKKIJXGUBG-UHFFFAOYSA-N 0 0 407.300 2.127 50 10 HECARN CC[C@H](C(=O)N1CCN(c2ccc(OC)cc2)CC1)N1c2cc(C)nn2CCC1=O ZINC000035374347 569034230 /nfs/dbraw/zinc/03/42/30/569034230.db2.gz LQMMHFKUQSGXQX-LJQANCHMSA-N 0 0 411.506 2.064 50 10 HECARN COc1ccc(N2CCN3c4ccccc4C[C@]4(C(=O)NC(=O)N(C)C4=O)[C@@H]3C2)cc1 ZINC000227044003 569039984 /nfs/dbraw/zinc/03/99/84/569039984.db2.gz ZOBGHPFZCBVDNT-WMZHIEFXSA-N 0 0 420.469 2.481 50 10 HECARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000245256311 569055550 /nfs/dbraw/zinc/05/55/50/569055550.db2.gz OLRUNIKMULYONL-WOYCLPQFSA-N 0 0 414.845 2.335 50 10 HECARN CCCCN1C(=O)[C@@H]2[C@H](c3cccc(OC)c3O)[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@H]2C1=O ZINC000245257070 569055580 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CCCNC(=O)CSc1nnc(N2CCN(c3ccc(OC)cc3)CC2)s1 ZINC000023140033 535081695 /nfs/dbraw/zinc/08/16/95/535081695.db2.gz ILJSDQCWYIPZNZ-UHFFFAOYSA-N 0 0 407.565 2.492 50 10 HECARN COc1ccc(N2CCN(C(=O)Cn3cnc4sc(C)c(C)c4c3=O)CC2)cc1 ZINC000002921593 536684760 /nfs/dbraw/zinc/68/47/60/536684760.db2.gz NZCIHVYYCQKTOV-UHFFFAOYSA-N 0 0 412.515 2.432 50 10 HECARN COc1ccc(N2CCN(C3=N[C@@H](C(=O)Nc4ccc(C)cc4)CC(=O)N3)CC2)cc1 ZINC000004914905 536692595 /nfs/dbraw/zinc/69/25/95/536692595.db2.gz XHJMSHIIMLFMNZ-HXUWFJFHSA-N 0 0 421.501 2.009 50 10 HECARN CCN(CCO)C(=O)CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000002980434 557435133 /nfs/dbraw/zinc/43/51/33/557435133.db2.gz WDDYBJOJQGMEQG-WJDWOHSUSA-N 0 0 422.528 2.238 50 10 HECARN COc1cccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(C)=O)c1O ZINC000006670473 557713365 /nfs/dbraw/zinc/71/33/65/557713365.db2.gz ZVWYQISTHUSJMK-KRWDZBQOSA-N 0 0 403.460 2.470 50 10 HECARN COc1ccc(N(CCC(N)=O)CC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000021841357 558451627 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