smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(/C=C/C(=O)N2C[C@H](C)O[C@@H](C)C2)c(C)n1C1CCCCC1 ZINC000036697204 201388961 /nfs/dbraw/zinc/38/89/61/201388961.db2.gz ZBOZLVMNOFPWJA-YOIRJEGESA-N 0 2 344.499 4.259 50 0 EIAALN Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(F)cc3)[nH]n2)cc1Cl ZINC000072238556 203184189 /nfs/dbraw/zinc/18/41/89/203184189.db2.gz ALHKGJKOWABHDW-UHFFFAOYSA-N 0 2 345.761 4.136 50 0 EIAALN Cn1ccnc1-c1nccn1Cc1csc2ccc(Cl)cc12 ZINC000072433526 203223603 /nfs/dbraw/zinc/22/36/03/203223603.db2.gz DDVAMDZOAHSLOI-UHFFFAOYSA-N 0 2 328.828 4.200 50 0 EIAALN Cc1cc(OCC(=O)OCc2ccc(Cl)cc2)ccc1Cl ZINC000003253876 205646369 /nfs/dbraw/zinc/64/63/69/205646369.db2.gz HSRKQAITTIJRNJ-UHFFFAOYSA-N 0 2 325.191 4.424 50 0 EIAALN Cc1cccc(OCC(=O)Nc2cc(Cl)c(O)c(Cl)c2)c1C ZINC000000367838 563296841 /nfs/dbraw/zinc/29/68/41/563296841.db2.gz MFIYXHDJUIOLSJ-UHFFFAOYSA-N 0 2 340.206 4.333 50 0 EIAALN Oc1c(Cl)cc(NC(=S)NCCc2ccccc2)cc1Cl ZINC000000618737 563360713 /nfs/dbraw/zinc/36/07/13/563360713.db2.gz OCRLUDFGFBKKRO-UHFFFAOYSA-N 0 2 341.263 4.228 50 0 EIAALN CC1(C)S[C@H](c2cccc(Oc3ccccc3)c2)[NH2+][C@@H]1C(=O)[O-] ZINC000005304857 563526098 /nfs/dbraw/zinc/52/60/98/563526098.db2.gz BBJUNDLJULMHLT-HZPDHXFCSA-N 0 2 329.421 4.046 50 0 EIAALN CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1Cc1cccc(Cl)c1 ZINC000009526061 563644369 /nfs/dbraw/zinc/64/43/69/563644369.db2.gz KOFJNQPIFDEMQE-UHFFFAOYSA-N 0 2 338.798 4.007 50 0 EIAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1cccc(Cl)c1 ZINC000009526061 563644371 /nfs/dbraw/zinc/64/43/71/563644371.db2.gz KOFJNQPIFDEMQE-UHFFFAOYSA-N 0 2 338.798 4.007 50 0 EIAALN CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1ccccn1 ZINC000011565880 563649899 /nfs/dbraw/zinc/64/98/99/563649899.db2.gz BPBRLUAUOWIMFM-UHFFFAOYSA-N 0 2 348.468 4.103 50 0 EIAALN Cc1cc2c([nH]c(=S)n(CCc3cccc(Cl)c3)c2=O)s1 ZINC000017070819 563833501 /nfs/dbraw/zinc/83/35/01/563833501.db2.gz NCGMHPSLVMACEY-UHFFFAOYSA-N 0 2 336.869 4.325 50 0 EIAALN O=c1c2cc(Cl)ccc2nc(-c2ccc(Cl)cc2Cl)n1O ZINC000005427214 564003849 /nfs/dbraw/zinc/00/38/49/564003849.db2.gz BUEVVHLDBFJMOC-UHFFFAOYSA-N 0 2 341.581 4.261 50 0 EIAALN Cc1ccc(C)c(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)c1 ZINC000005926944 564057025 /nfs/dbraw/zinc/05/70/25/564057025.db2.gz TXMUDFRMWABBJK-UHFFFAOYSA-N 0 2 341.798 4.305 50 0 EIAALN O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2[nH]nnc2c1 ZINC000012547437 564058991 /nfs/dbraw/zinc/05/89/91/564058991.db2.gz WJLYJYZSVCWCNU-UHFFFAOYSA-N 0 2 330.347 4.003 50 0 EIAALN O=S(=O)(Nc1cccc2c[nH]nc21)c1ccccc1-c1ccccc1 ZINC000095948216 564142294 /nfs/dbraw/zinc/14/22/94/564142294.db2.gz SXRBTEYOJGFOAL-UHFFFAOYSA-N 0 2 349.415 4.031 50 0 EIAALN Cc1nn(C(C)C)c(C)c1NS(=O)(=O)c1cccc2ccccc21 ZINC000096460515 564148319 /nfs/dbraw/zinc/14/83/19/564148319.db2.gz UKBJBIYPAYTWNE-UHFFFAOYSA-N 0 2 343.452 4.035 50 0 EIAALN CC(C)c1ccc(-c2noc(-c3c[nH]c4ccccc4c3=O)n2)cc1 ZINC000020734990 202053741 /nfs/dbraw/zinc/05/37/41/202053741.db2.gz YQYWIOPWLBXXFT-UHFFFAOYSA-N 0 2 331.375 4.369 50 0 EIAALN Cc1cc(C)c(C)c(S(=O)(=O)Nc2nc3ccccc3s2)c1C ZINC000002755124 201542510 /nfs/dbraw/zinc/54/25/10/201542510.db2.gz LUULTTJYSXYVEK-UHFFFAOYSA-N 0 2 346.477 4.331 50 0 EIAALN Cc1cc(-c2c(C)[nH]n(-c3ccccc3)c2=O)n(-c2ccccc2)n1 ZINC000100920366 204000644 /nfs/dbraw/zinc/00/06/44/204000644.db2.gz XRDAADOHRZVCOV-UHFFFAOYSA-N 0 2 330.391 4.047 50 0 EIAALN Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)c(C)c1 ZINC000000074508 563216622 /nfs/dbraw/zinc/21/66/22/563216622.db2.gz AGMXZQIFUQUTRH-UHFFFAOYSA-N 0 2 330.236 4.411 50 0 EIAALN Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1C ZINC000000074511 563216555 /nfs/dbraw/zinc/21/65/55/563216555.db2.gz VPINNITWRXMTJQ-UHFFFAOYSA-N 0 2 330.236 4.411 50 0 EIAALN O=S(=O)(Nc1ccc2oc3c(c2c1)CCCC3)c1cccs1 ZINC000000207304 563260090 /nfs/dbraw/zinc/26/00/90/563260090.db2.gz PHUDJITXCAQVEU-UHFFFAOYSA-N 0 2 333.434 4.174 50 0 EIAALN Cc1ccc(C)c(OCC(=O)Nc2cc(Cl)c(O)c(Cl)c2)c1 ZINC000000367764 563296796 /nfs/dbraw/zinc/29/67/96/563296796.db2.gz VMRYTVHWHZTFML-UHFFFAOYSA-N 0 2 340.206 4.333 50 0 EIAALN O=C(c1cnn(-c2ccc(F)cc2)c1)c1ccc2ccccc2c1O ZINC000001395038 563386429 /nfs/dbraw/zinc/38/64/29/563386429.db2.gz VZKIPPMFEHDGPW-UHFFFAOYSA-N 0 2 332.334 4.101 50 0 EIAALN CC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3cccs3)cc21 ZINC000004735750 563509661 /nfs/dbraw/zinc/50/96/61/563509661.db2.gz HWBPXFFZCCZBIB-UHFFFAOYSA-N 0 2 349.433 4.115 50 0 EIAALN COc1cc(C)c(C(=O)C=C(O)c2c(C)cc(OC)cc2C)c(C)c1 ZINC000100493228 563982641 /nfs/dbraw/zinc/98/26/41/563982641.db2.gz FSTUGIAOYRQVER-UHFFFAOYSA-N 0 2 340.419 4.393 50 0 EIAALN CCOc1ccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000004841016 564013906 /nfs/dbraw/zinc/01/39/06/564013906.db2.gz BCHOLVLZVFOXDB-UHFFFAOYSA-N 0 2 326.179 4.350 50 0 EIAALN CCc1cc2c([nH]c(=S)n(CCCc3ccccc3)c2=O)s1 ZINC000006621405 564094563 /nfs/dbraw/zinc/09/45/63/564094563.db2.gz VIJSPBYHFSMFFU-UHFFFAOYSA-N 0 2 330.478 4.316 50 0 EIAALN Cc1ccc(S(=O)(=O)Nc2ccc(C)c(C(F)(F)F)c2)s1 ZINC000024839030 202121310 /nfs/dbraw/zinc/12/13/10/202121310.db2.gz GMLCXTCZBOSQGT-UHFFFAOYSA-N 0 2 335.372 4.185 50 0 EIAALN O=c1c2c3c(sc2[nH]c(=S)n1Cc1ccccc1)CCCC3 ZINC000000507435 201481080 /nfs/dbraw/zinc/48/10/80/201481080.db2.gz SHYFDWYGFKOVKX-UHFFFAOYSA-N 0 2 328.462 4.048 50 0 EIAALN CCOc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000000464426 563328095 /nfs/dbraw/zinc/32/80/95/563328095.db2.gz IJOOUASAKIALTE-UHFFFAOYSA-N 0 2 346.235 4.193 50 0 EIAALN Cc1ccc(S(=O)(=O)[C@H](C)C(=O)c2ccc(C)c(Cl)c2)cc1 ZINC000000129025 563237585 /nfs/dbraw/zinc/23/75/85/563237585.db2.gz GLAKUOGZIAANQC-CYBMUJFWSA-N 0 2 336.840 4.002 50 0 EIAALN O=S(=O)(Nc1cccc2ccccc21)c1cccc2cccnc21 ZINC000001578964 563393848 /nfs/dbraw/zinc/39/38/48/563393848.db2.gz IFQPGRGUBFPSKH-UHFFFAOYSA-N 0 2 334.400 4.189 50 0 EIAALN Cc1ccc(C(O)=C2CCCC(=C(O)c3ccc(C)cc3)C2=O)cc1 ZINC000252571470 564053581 /nfs/dbraw/zinc/05/35/81/564053581.db2.gz XXWTWUUZRHVHSH-RTBURBONSA-N 0 2 334.415 4.354 50 0 EIAALN Cc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(C)cc3C)s2)o1 ZINC000065003845 564099429 /nfs/dbraw/zinc/09/94/29/564099429.db2.gz CMPIOVWMAUWNPN-UHFFFAOYSA-N 0 2 348.449 4.129 50 0 EIAALN Cc1cc(-c2ccc(S(=O)(=O)Nc3ccc(C)cc3C)s2)on1 ZINC000006887779 564100764 /nfs/dbraw/zinc/10/07/64/564100764.db2.gz KNWBSSNUFAMYKX-UHFFFAOYSA-N 0 2 348.449 4.129 50 0 EIAALN CCc1cc2c(cc1O)oc(CC)c(-c1ccc3c(c1)OCO3)c2=O ZINC000006519574 568414790 /nfs/dbraw/zinc/41/47/90/568414790.db2.gz TZJIZXMKZQKKLA-UHFFFAOYSA-N 0 2 338.359 4.019 50 0 biogenic EIAALN COCc1nc(=O)c2sc(-c3ccc(-c4ccccc4)cc3)cc2[nH]1 ZINC000053853216 214202996 /nfs/dbraw/zinc/20/29/96/214202996.db2.gz KCGTWBDXZDBYEL-UHFFFAOYSA-N 0 2 348.427 4.465 50 0 EIAALN Cc1ccc(Cn2c(=O)c3sc4ncccc4c3[nH]c2=S)cc1 ZINC000101275616 219120516 /nfs/dbraw/zinc/12/05/16/219120516.db2.gz PWQINSVOADEXCU-UHFFFAOYSA-N 0 2 339.445 4.026 50 0 EIAALN COc1ccc(Nc2cc(C(=O)[O-])[nH+]c3ccc(C)cc23)cc1Cl ZINC000021657787 202067991 /nfs/dbraw/zinc/06/79/91/202067991.db2.gz QYYXWEUMHDPGID-UHFFFAOYSA-N 0 2 342.782 4.069 50 0 EIAALN O=C(O)c1cn(C2CC2)c2cc(Cl)c(-c3ccccc3)cc2c1=O ZINC000072434070 216229168 /nfs/dbraw/zinc/22/91/68/216229168.db2.gz AZJGRRKURPZHLD-UHFFFAOYSA-N 0 2 339.778 4.355 50 0 EIAALN O=C(NCCCCc1ccccc1)c1ccccc1Br ZINC000002493706 201532798 /nfs/dbraw/zinc/53/27/98/201532798.db2.gz DNSIBOVUTNLCHI-UHFFFAOYSA-N 0 2 332.241 4.202 50 0 EIAALN O=C(c1cn(CCOc2ccccc2)c2ccccc12)C(F)(F)F ZINC000002488065 201533422 /nfs/dbraw/zinc/53/34/22/201533422.db2.gz HBYBHESWVCHWFV-UHFFFAOYSA-N 0 2 333.309 4.465 50 0 EIAALN Cc1ccc(S(=O)(=O)[C@@H](C)C(=O)c2ccc(C)c(Cl)c2)cc1 ZINC000000129023 563237596 /nfs/dbraw/zinc/23/75/96/563237596.db2.gz GLAKUOGZIAANQC-ZDUSSCGKSA-N 0 2 336.840 4.002 50 0 EIAALN CCOc1cccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)c1 ZINC000004843233 563513632 /nfs/dbraw/zinc/51/36/32/563513632.db2.gz WJYIDGXCYCXILL-UHFFFAOYSA-N 0 2 326.179 4.350 50 0 EIAALN O=c1c2ccc(O)cc2oc(C(F)(F)F)c1Oc1ccc(F)cc1 ZINC000006557398 563572456 /nfs/dbraw/zinc/57/24/56/563572456.db2.gz ZQDBDHHLUGHZAN-UHFFFAOYSA-N 0 2 340.228 4.449 50 0 EIAALN Cc1cc(C)cc(Nc2nnc(Cc3ccc(Cl)cc3)c(=O)[nH]2)c1 ZINC000008742750 563638797 /nfs/dbraw/zinc/63/87/97/563638797.db2.gz ARZXQXRYFQLUKD-UHFFFAOYSA-N 0 2 340.814 4.182 50 0 EIAALN O=c1[nH]c(Nc2ccc3ccccc3c2)nnc1Cc1ccccc1 ZINC000008743275 563638843 /nfs/dbraw/zinc/63/88/43/563638843.db2.gz HOHDLEAPYKSTLX-UHFFFAOYSA-N 0 2 328.375 4.065 50 0 EIAALN CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1cccnc1 ZINC000011565881 563649945 /nfs/dbraw/zinc/64/99/45/563649945.db2.gz RZGKYEUMKBSGBK-UHFFFAOYSA-N 0 2 348.468 4.103 50 0 EIAALN CCCc1c(C)nc2[nH]c(SCc3ccc(Cl)cc3)nn2c1=O ZINC000018240920 563851383 /nfs/dbraw/zinc/85/13/83/563851383.db2.gz AAQQGRZQNIDPEM-UHFFFAOYSA-N 0 2 348.859 4.037 50 0 EIAALN O=S(=O)(Nc1nc2ccccc2s1)c1ccc2ccccc2c1 ZINC000000383468 563992005 /nfs/dbraw/zinc/99/20/05/563992005.db2.gz ROBQXRWSRKYODI-UHFFFAOYSA-N 0 2 340.429 4.250 50 0 EIAALN Cc1ccc(NC(=O)c2cc(Br)cc(Cl)c2O)cc1 ZINC000004181893 564065195 /nfs/dbraw/zinc/06/51/95/564065195.db2.gz DCPTUUUKRBBYNN-UHFFFAOYSA-N 0 2 340.604 4.369 50 0 EIAALN Oc1c(Cl)cc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl ZINC000075245321 564086204 /nfs/dbraw/zinc/08/62/04/564086204.db2.gz GNDUHMGWXSDQOT-UHFFFAOYSA-N 0 2 329.023 4.011 50 0 EIAALN CC(C)Oc1ccc(-c2noc(-c3c[nH]c4ccccc4c3=O)n2)cc1 ZINC000057354816 564153656 /nfs/dbraw/zinc/15/36/56/564153656.db2.gz LFDNDONVRBCAGS-UHFFFAOYSA-N 0 2 347.374 4.032 50 0 EIAALN c1ccc2sc(Nc3nc4cc5c(cc4s3)OCO5)nc2c1 ZINC000004137811 564160875 /nfs/dbraw/zinc/16/08/75/564160875.db2.gz JJXVDMDKAYLNFO-UHFFFAOYSA-N 0 2 327.390 4.378 50 0 EIAALN CCc1cc2c(cc1O)oc(C)c(-c1cnn(-c3ccccc3)c1)c2=O ZINC000006519572 568414787 /nfs/dbraw/zinc/41/47/87/568414787.db2.gz VIXXUZHVFLAEGH-UHFFFAOYSA-N 0 2 346.386 4.222 50 0 EIAALN Cc1c(C(=O)OCC(C)C)[nH]c2c1C(=O)C[C@@H](c1cccs1)C2 ZINC000002499114 201533248 /nfs/dbraw/zinc/53/32/48/201533248.db2.gz WOPUGMNDPRRTGL-LBPRGKRZSA-N 0 2 331.437 4.110 50 0 EIAALN Cc1ccccc1NC(=O)c1cc(-c2cc(Cl)c(C)cc2O)n[nH]1 ZINC000072238549 203184677 /nfs/dbraw/zinc/18/46/77/203184677.db2.gz RBGQPNWZXMVLMD-UHFFFAOYSA-N 0 2 341.798 4.305 50 0 EIAALN O=S(=O)(Nc1cccc2[nH]cnc21)c1ccccc1-c1ccccc1 ZINC000072301877 203197435 /nfs/dbraw/zinc/19/74/35/203197435.db2.gz YQMDKCHFFXPVSI-UHFFFAOYSA-N 0 2 349.415 4.031 50 0 EIAALN O=S(=O)(Nc1cc(F)cc(F)c1)c1cc(Cl)ccc1Cl ZINC000004814492 563512046 /nfs/dbraw/zinc/51/20/46/563512046.db2.gz OBZZZEMSANPTGN-UHFFFAOYSA-N 0 2 338.162 4.072 50 0 EIAALN CC1(C)S[C@@H](c2cccc(Oc3ccccc3)c2)[NH2+][C@@H]1C(=O)[O-] ZINC000005304817 563526080 /nfs/dbraw/zinc/52/60/80/563526080.db2.gz BBJUNDLJULMHLT-CVEARBPZSA-N 0 2 329.421 4.046 50 0 EIAALN O=c1nc(CN2CCC[C@@H]2/C=C/c2ccccc2)[nH]c2ccsc21 ZINC000253630341 563999337 /nfs/dbraw/zinc/99/93/37/563999337.db2.gz VCZIARZZSGIXME-XVJNWHFHSA-N 0 2 337.448 4.075 50 0 EIAALN COc1ccc(C)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000000514278 564020439 /nfs/dbraw/zinc/02/04/39/564020439.db2.gz XYBTWEXBWWWDDE-UHFFFAOYSA-N 0 2 346.235 4.111 50 0 EIAALN Cc1cc(-c2ccc(S(=O)(=O)Nc3c(C)cccc3C)s2)on1 ZINC000006887768 564100736 /nfs/dbraw/zinc/10/07/36/564100736.db2.gz AMILKJULUIKBIO-UHFFFAOYSA-N 0 2 348.449 4.129 50 0 EIAALN O=S(=O)(Nc1ccc2oc3ccccc3c2c1)c1cccs1 ZINC000007055998 564103954 /nfs/dbraw/zinc/10/39/54/564103954.db2.gz PEUWNAIZWWQGBR-UHFFFAOYSA-N 0 2 329.402 4.448 50 0 EIAALN C[C@@H]1C[C@@H]1c1ccc(CN(C(=O)c2cc(F)c(O)c(F)c2)C2CC2)o1 ZINC000170651471 564120475 /nfs/dbraw/zinc/12/04/75/564120475.db2.gz PUDSOADDYNRFPC-YGRLFVJLSA-N 0 2 347.361 4.192 50 0 EIAALN CC(=O)C(C(=S)Nc1ccccc1)C(=S)Nc1ccccc1 ZINC000028294118 564150907 /nfs/dbraw/zinc/15/09/07/564150907.db2.gz BXEOIAAETCLWKY-UHFFFAOYSA-N 0 2 328.462 4.071 50 0 EIAALN CC(C)c1ccc(NC(=O)c2[nH]nc3c2COc2ccccc2-3)cc1 ZINC000009728712 564174527 /nfs/dbraw/zinc/17/45/27/564174527.db2.gz VWIOPMIVLJABMZ-UHFFFAOYSA-N 0 2 333.391 4.345 50 0 EIAALN Cc1cc(-c2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)s2)on1 ZINC000006887783 201703860 /nfs/dbraw/zinc/70/38/60/201703860.db2.gz RDDVGKLLQFYEKC-UHFFFAOYSA-N 0 2 348.449 4.129 50 0 EIAALN CCCc1cc2c(cc1O)oc(C)c(-c1ccc3c(c1)OCO3)c2=O ZINC000005686280 201361545 /nfs/dbraw/zinc/36/15/45/201361545.db2.gz GACSXBPWZFKEQE-UHFFFAOYSA-N 0 2 338.359 4.155 50 0 biogenic EIAALN O=c1nc(CN2CCC[C@H]2/C=C/c2ccccc2)[nH]c2ccsc21 ZINC000253630340 257998758 /nfs/dbraw/zinc/99/87/58/257998758.db2.gz VCZIARZZSGIXME-HVHJFMEUSA-N 0 2 337.448 4.075 50 0 EIAALN Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000000145368 563244185 /nfs/dbraw/zinc/24/41/85/563244185.db2.gz XAGDIEHCVWGSKC-UHFFFAOYSA-N 0 2 338.841 4.059 50 0 EIAALN Cc1ccc(Oc2ccc(NC(=O)c3ccc4[nH]nnc4c3)cc2)cc1 ZINC000010556401 563497661 /nfs/dbraw/zinc/49/76/61/563497661.db2.gz ORLLQTQAIHXKNX-UHFFFAOYSA-N 0 2 344.374 4.311 50 0 EIAALN CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1ncccc1C ZINC000004970513 563516316 /nfs/dbraw/zinc/51/63/16/563516316.db2.gz KSOJUYLDFPFUFR-UHFFFAOYSA-N 0 2 348.468 4.021 50 0 EIAALN O=c1c2ccc(O)cc2oc(C(F)(F)F)c1Oc1ccccc1F ZINC000006557535 563572418 /nfs/dbraw/zinc/57/24/18/563572418.db2.gz BHKGZFCTXDOADQ-UHFFFAOYSA-N 0 2 340.228 4.449 50 0 EIAALN CCCCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccnc1 ZINC000011565905 563649924 /nfs/dbraw/zinc/64/99/24/563649924.db2.gz OKZHZPUIZDMTCO-UHFFFAOYSA-N 0 2 348.468 4.185 50 0 EIAALN Cc1cc(F)ccc1NS(=O)(=O)c1c(Cl)cccc1Cl ZINC000015497521 563785542 /nfs/dbraw/zinc/78/55/42/563785542.db2.gz HAMBQEBJUGHLAV-UHFFFAOYSA-N 0 2 334.199 4.242 50 0 EIAALN O=c1[nH]c(SCc2ccc(Cl)cc2)nnc1-c1ccccc1 ZINC000016777300 563822921 /nfs/dbraw/zinc/82/29/21/563822921.db2.gz AUQVHFYZPPOMIG-UHFFFAOYSA-N 0 2 329.812 4.190 50 0 EIAALN O=C(Nc1ccccc1Cl)c1cc(-c2cc(Cl)ccc2O)n[nH]1 ZINC000005342668 564002830 /nfs/dbraw/zinc/00/28/30/564002830.db2.gz TXWBPROBFKHGMJ-UHFFFAOYSA-N 0 2 348.189 4.341 50 0 EIAALN O=C(Nc1ccc2nc(C3CC3)sc2c1)c1c(O)cc(F)cc1F ZINC000064090119 564085030 /nfs/dbraw/zinc/08/50/30/564085030.db2.gz QWLHGHICUDNZCJ-UHFFFAOYSA-N 0 2 346.358 4.410 50 0 EIAALN 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CCC(CC)(CC(=O)Nc1ccc2[nH]c(C(C)(C)C)[nH+]c2c1)C(=O)[O-] ZINC000010171126 211151419 /nfs/dbraw/zinc/15/14/19/211151419.db2.gz FYMJXANHEBZDPM-UHFFFAOYSA-N 0 2 345.443 4.080 50 0 EIAALN Cc1ccc(Cl)cc1NC(=O)c1[nH]nc2c1COc1ccccc1-2 ZINC000009728593 211119741 /nfs/dbraw/zinc/11/97/41/211119741.db2.gz SUTHONMFCSLHDF-UHFFFAOYSA-N 0 2 339.782 4.183 50 0 EIAALN CCc1ccc(Nc2nnc(Cc3ccccc3Cl)c(=O)[nH]2)cc1 ZINC000009669149 211113140 /nfs/dbraw/zinc/11/31/40/211113140.db2.gz PHGMGTXWXLYLTE-UHFFFAOYSA-N 0 2 340.814 4.127 50 0 EIAALN Cc1ccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1 ZINC000009191576 211050611 /nfs/dbraw/zinc/05/06/11/211050611.db2.gz SYPRDCNRXLYOKE-UHFFFAOYSA-N 0 2 336.420 4.055 50 0 EIAALN O=C(NC(=O)c1ccccc1F)OCc1ccc(Cl)cc1Cl ZINC000000166755 563249656 /nfs/dbraw/zinc/24/96/56/563249656.db2.gz BOVHEHORTGZFRG-UHFFFAOYSA-N 0 2 342.153 4.199 50 0 EIAALN CC(C)(C)c1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1 ZINC000000275651 563270765 /nfs/dbraw/zinc/27/07/65/563270765.db2.gz BXJMANFSCOASFD-UHFFFAOYSA-N 0 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ZINC000543731556 1043081255 /nfs/dbraw/zinc/08/12/55/1043081255.db2.gz VCZIARZZSGIXME-WHLNPGIBSA-N 0 2 337.448 4.075 50 0 EIAALN CCc1ccc(-n2c(S)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 ZINC000100071604 219090250 /nfs/dbraw/zinc/09/02/50/219090250.db2.gz SDKKCGFCTABYJZ-UHFFFAOYSA-N 0 2 347.443 4.232 50 0 EIAALN O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccccc1Cl ZINC000003398209 210026347 /nfs/dbraw/zinc/02/63/47/210026347.db2.gz CZLALBZKKXVKRE-UHFFFAOYSA-N 0 2 335.734 4.160 50 0 EIAALN CCc1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)cc1 ZINC000038703732 213222375 /nfs/dbraw/zinc/22/23/75/213222375.db2.gz OBJUSMUPYSHAJV-UHFFFAOYSA-N 0 2 341.798 4.250 50 0 EIAALN Cc1sc2[nH]c(=S)n(C/C=C/c3ccccc3)c(=O)c2c1C ZINC000000567572 209667676 /nfs/dbraw/zinc/66/76/76/209667676.db2.gz SHLLEJQFEXBUHQ-RMKNXTFCSA-N 0 2 328.462 4.451 50 0 EIAALN O=C(OCc1ccccc1F)c1ccc(COc2ccc(F)cc2)o1 ZINC000028578015 212626683 /nfs/dbraw/zinc/62/66/83/212626683.db2.gz URXRYMGZWUQBJB-UHFFFAOYSA-N 0 2 344.313 4.494 50 0 EIAALN Cc1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)cc1C ZINC000012475321 211392434 /nfs/dbraw/zinc/39/24/34/211392434.db2.gz JOPTZJLWKMYIKY-UHFFFAOYSA-N 0 2 341.798 4.305 50 0 EIAALN Cc1ncc(-c2ccc(S(=O)(=O)Nc3cccc(C)c3C)s2)o1 ZINC000065003788 258062296 /nfs/dbraw/zinc/06/22/96/258062296.db2.gz JQKSEDWGIRYDHR-UHFFFAOYSA-N 0 2 348.449 4.129 50 0 EIAALN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)s1 ZINC000002726640 564152288 /nfs/dbraw/zinc/15/22/88/564152288.db2.gz LPDVNLVHTKBAPW-UHFFFAOYSA-N 0 2 341.763 4.221 50 0 EIAALN CC1(C)S[C@@H](c2cccc(Oc3ccccc3)c2)[NH2+][C@H]1C(=O)[O-] ZINC000005304296 563526017 /nfs/dbraw/zinc/52/60/17/563526017.db2.gz BBJUNDLJULMHLT-HOTGVXAUSA-N 0 2 329.421 4.046 50 0 EIAALN O=S(=O)(Nc1ccc(F)c(F)c1)c1cc(Cl)sc1Cl ZINC000014250210 563755541 /nfs/dbraw/zinc/75/55/41/563755541.db2.gz NQIISRKHXSVQFF-UHFFFAOYSA-N 0 2 344.191 4.134 50 0 EIAALN CC1=NN(c2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(=O)[C@H]1C ZINC000005090960 563919192 /nfs/dbraw/zinc/91/91/92/563919192.db2.gz KCTJXIXQTQGIAE-ZETCQYMHSA-N 0 2 340.235 4.476 50 0 EIAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c(=O)c1C ZINC000005090960 563919193 /nfs/dbraw/zinc/91/91/93/563919193.db2.gz KCTJXIXQTQGIAE-ZETCQYMHSA-N 0 2 340.235 4.476 50 0 EIAALN CCOc1cc2[nH]c(=S)n(C3CCCCC3)c(=O)c2cc1OCC ZINC000000425111 563998584 /nfs/dbraw/zinc/99/85/84/563998584.db2.gz GYUVXDVTHNIULC-UHFFFAOYSA-N 0 2 348.468 4.362 50 0 EIAALN O=c1c(Oc2ccccc2Br)coc2cc(O)ccc12 ZINC000005731326 564024622 /nfs/dbraw/zinc/02/46/22/564024622.db2.gz CAUVAHLBBURONH-UHFFFAOYSA-N 0 2 333.137 4.053 50 0 biogenic EIAALN CCc1c(C)sc2[nH]c(=S)n(Cc3ccccc3OC)c(=O)c21 ZINC000006621400 564094547 /nfs/dbraw/zinc/09/45/47/564094547.db2.gz NKFHJQWWNJBXBX-UHFFFAOYSA-N 0 2 346.477 4.048 50 0 EIAALN Cc1cc(C)c(S(=O)(=O)Nc2nc3ccccc3s2)cc1C ZINC000072414467 216205438 /nfs/dbraw/zinc/20/54/38/216205438.db2.gz UHDLKUAZQWBTCQ-UHFFFAOYSA-N 0 2 332.450 4.022 50 0 EIAALN O=C([O-])[C@H]([NH2+]Cc1ccco1)c1c2ccccc2[nH]c1-c1ccccc1 ZINC000020739145 212167923 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CC1(C)S[C@H](c2cccc(Oc3ccccc3)c2)[NH2+][C@H]1C(=O)[O-] ZINC000002571056 563442494 /nfs/dbraw/zinc/44/24/94/563442494.db2.gz BBJUNDLJULMHLT-JKSUJKDBSA-N 0 2 329.421 4.046 50 0 EIAALN O=c1[nH]c(SCc2ccc(Cl)cc2)nnc1Cc1ccccc1 ZINC000016777159 563822917 /nfs/dbraw/zinc/82/29/17/563822917.db2.gz PUNASDPUXPIFDE-UHFFFAOYSA-N 0 2 343.839 4.114 50 0 EIAALN O=c1c2ccc(Cl)cc2[nH]c(=S)n1Cc1ccccc1Cl ZINC000000425274 563998968 /nfs/dbraw/zinc/99/89/68/563998968.db2.gz MKWDMEAKWLDZQR-UHFFFAOYSA-N 0 2 337.231 4.414 50 0 EIAALN Cc1ccc(C(O)=C2CCCC(=C(O)c3ccc(C)cc3)C2=O)cc1 ZINC000252571468 564053600 /nfs/dbraw/zinc/05/36/00/564053600.db2.gz XXWTWUUZRHVHSH-KDURUIRLSA-N 0 2 334.415 4.354 50 0 EIAALN CCCCOc1ccccc1NS(=O)(=O)c1cc(C)sc1C ZINC000002504149 564073571 /nfs/dbraw/zinc/07/35/71/564073571.db2.gz UKVFTXVEVBQQOE-UHFFFAOYSA-N 0 2 339.482 4.345 50 0 EIAALN CCc1ccccc1NS(=O)(=O)c1ccc(-c2cc(C)no2)s1 ZINC000006887773 564100710 /nfs/dbraw/zinc/10/07/10/564100710.db2.gz ISMVZVLKQRRTBO-UHFFFAOYSA-N 0 2 348.449 4.075 50 0 EIAALN C[C@H]1C[C@H]1c1ccc(CN(C(=O)c2cc(F)c(O)c(F)c2)C2CC2)o1 ZINC000170651475 564120470 /nfs/dbraw/zinc/12/04/70/564120470.db2.gz PUDSOADDYNRFPC-IINYFYTJSA-N 0 2 347.361 4.192 50 0 EIAALN C[C@@H]1CO[C@@H](c2cccc(Cl)c2)C[N@@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000263581905 564164949 /nfs/dbraw/zinc/16/49/49/564164949.db2.gz XUHWDNIXGOQNIN-FZKQIMNGSA-N 0 2 345.826 4.000 50 0 EIAALN C[C@@H]1CO[C@@H](c2cccc(Cl)c2)C[N@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000263581905 564164950 /nfs/dbraw/zinc/16/49/50/564164950.db2.gz XUHWDNIXGOQNIN-FZKQIMNGSA-N 0 2 345.826 4.000 50 0 EIAALN Cc1cc2sc(NS(=O)(=O)/C=C/c3ccccc3)nc2c(C)c1 ZINC000004529284 210214750 /nfs/dbraw/zinc/21/47/50/210214750.db2.gz WAXVBIVKIMADOH-CMDGGOBGSA-N 0 2 344.461 4.326 50 0 EIAALN O=c1c2c(-c3cccs3)csc2[nH]c(=S)n1Cc1ccco1 ZINC000003887598 210085275 /nfs/dbraw/zinc/08/52/75/210085275.db2.gz VLQMXRCYEQTCRO-UHFFFAOYSA-N 0 2 346.458 4.117 50 0 EIAALN Cc1ncc(-c2ccc(S(=O)(=O)Nc3cc(C)ccc3C)s2)o1 ZINC000065003843 258062316 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ZINC000003672232 210073118 /nfs/dbraw/zinc/07/31/18/210073118.db2.gz WCFZKEPYTJJKDL-UHFFFAOYSA-N 0 2 329.402 4.448 50 0 EIAALN O=C([O-])[C@@H]([NH2+]Cc1ccco1)c1c2ccccc2[nH]c1-c1ccccc1 ZINC000020739142 212168780 /nfs/dbraw/zinc/16/87/80/212168780.db2.gz QFOPLAWJPQIGOL-FQEVSTJZSA-N 0 2 346.386 4.343 50 0 EIAALN O=c1nc(-c2ccncn2)[nH]c2cc(-c3cccc(Cl)c3)sc21 ZINC000253535203 244010695 /nfs/dbraw/zinc/01/06/95/244010695.db2.gz YTSPMKJDWXFVCL-UHFFFAOYSA-N 0 2 340.795 4.174 50 0 EIAALN COc1ccccc1Nc1c(C(=O)[O-])c[nH+]c2c(C)c(Cl)ccc12 ZINC000019793885 212069098 /nfs/dbraw/zinc/06/90/98/212069098.db2.gz YRPBMVTYPQTRDJ-UHFFFAOYSA-N 0 2 342.782 4.069 50 0 EIAALN CCOc1cc(C)c(S(=O)(=O)Nc2ncccc2C)cc1C(C)C ZINC000004970558 210343842 /nfs/dbraw/zinc/34/38/42/210343842.db2.gz CUBRWSIZNNTHOU-UHFFFAOYSA-N 0 2 348.468 4.021 50 0 EIAALN CCCCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccccn1 ZINC000011565904 258054325 /nfs/dbraw/zinc/05/43/25/258054325.db2.gz UIJQSKYABFTLSS-UHFFFAOYSA-N 0 2 348.468 4.185 50 0 EIAALN Cc1ccc(-n2cc(C(=O)c3ccc4ccccc4c3O)cn2)cc1 ZINC000001395040 563386421 /nfs/dbraw/zinc/38/64/21/563386421.db2.gz VOUFSVWPQYVGIH-UHFFFAOYSA-N 0 2 328.371 4.271 50 0 aggregator EIAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccccc2)C1 ZINC000007751518 563613176 /nfs/dbraw/zinc/61/31/76/563613176.db2.gz OPWPMIRAYATWNQ-FOWTUZBSSA-N 0 2 344.414 4.309 50 0 EIAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccccc2)C1 ZINC000007751518 563613180 /nfs/dbraw/zinc/61/31/80/563613180.db2.gz OPWPMIRAYATWNQ-FOWTUZBSSA-N 0 2 344.414 4.309 50 0 EIAALN CCc1ccc(NC(=O)c2[nH]nc3c2CSc2ccccc2-3)cc1 ZINC000006748604 564097082 /nfs/dbraw/zinc/09/70/82/564097082.db2.gz GBGOGEQSWDZSHY-UHFFFAOYSA-N 0 2 335.432 4.497 50 0 EIAALN CC(=NNc1ccccc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1O ZINC000254833232 1024996119 /nfs/dbraw/zinc/99/61/19/1024996119.db2.gz CNQHJJNZXQJVAF-UHFFFAOYSA-N 0 2 340.166 4.443 50 0 EIAALN O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1cc(-c2ccco2)on1 ZINC000036709455 213112530 /nfs/dbraw/zinc/11/25/30/213112530.db2.gz MLCDZQLZTYRWPO-UHFFFAOYSA-N 0 2 349.371 4.215 50 0 EIAALN O=C(Nc1ccc(Cl)cc1)c1cc(-c2cc(Cl)ccc2O)n[nH]1 ZINC000072238560 216077895 /nfs/dbraw/zinc/07/78/95/216077895.db2.gz DLUYIQGGCOLOMH-UHFFFAOYSA-N 0 2 348.189 4.341 50 0 EIAALN COc1cccc(Nc2c(C(=O)[O-])c[nH+]c3c(C)c(Cl)ccc23)c1 ZINC000019793884 212069215 /nfs/dbraw/zinc/06/92/15/212069215.db2.gz SLGHVSUHCOQKEA-UHFFFAOYSA-N 0 2 342.782 4.069 50 0 EIAALN Cc1cc(C)c(-c2c(O)c3cnn(-c4ccccc4)c3[nH]c2=O)c(C)c1 ZINC000013111814 211522931 /nfs/dbraw/zinc/52/29/31/211522931.db2.gz KYTHUVIHKIGLHQ-UHFFFAOYSA-N 0 2 345.402 4.012 50 0 EIAALN Cc1ccc(NC(=O)c2cc(Cl)cc(Br)c2O)cc1 ZINC000000024114 563963225 /nfs/dbraw/zinc/96/32/25/563963225.db2.gz WJELDEPSUYKBHS-UHFFFAOYSA-N 0 2 340.604 4.369 50 0 EIAALN O=C(CSc1ccccc1)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000000621098 564012904 /nfs/dbraw/zinc/01/29/04/564012904.db2.gz HCXFEAUWBOJGNG-UHFFFAOYSA-N 0 2 328.220 4.430 50 0 EIAALN Cc1sc2[nH]c(=S)n(CCc3ccc(F)cc3)c(=O)c2c1C ZINC000017070492 564024819 /nfs/dbraw/zinc/02/48/19/564024819.db2.gz XEUFJDIXMAWGEU-UHFFFAOYSA-N 0 2 334.441 4.119 50 0 EIAALN O=c1nc(-c2nc3ccccc3o2)[nH]c2scc(-c3ccccc3)c21 ZINC000225517529 564047457 /nfs/dbraw/zinc/04/74/57/564047457.db2.gz UXAYLXLHHMSZHR-UHFFFAOYSA-N 0 2 345.383 4.460 50 0 EIAALN C[C@H]1CO[C@@H](c2cccc(Cl)c2)C[N@@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000263581906 564164946 /nfs/dbraw/zinc/16/49/46/564164946.db2.gz XUHWDNIXGOQNIN-SCLBCKFNSA-N 0 2 345.826 4.000 50 0 EIAALN C[C@H]1CO[C@@H](c2cccc(Cl)c2)C[N@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000263581906 564164947 /nfs/dbraw/zinc/16/49/47/564164947.db2.gz XUHWDNIXGOQNIN-SCLBCKFNSA-N 0 2 345.826 4.000 50 0 EIAALN CCCCCOc1cc(C)c(C)cc1S(=O)(=O)Nc1cccnc1 ZINC000031903964 1020888379 /nfs/dbraw/zinc/88/83/79/1020888379.db2.gz WBAODYRROXIURH-UHFFFAOYSA-N 0 2 348.468 4.068 50 0 EIAALN Cc1cc2oc3c(c2cc1NS(=O)(=O)c1cccs1)CCCC3 ZINC000004735754 210263591 /nfs/dbraw/zinc/26/35/91/210263591.db2.gz QRPFLYNLZCKEPH-UHFFFAOYSA-N 0 2 347.461 4.482 50 0 EIAALN O=C(C(C(=O)c1ccccc1)=C(O)c1ccccc1)c1ccccc1 ZINC000100495199 219100476 /nfs/dbraw/zinc/10/04/76/219100476.db2.gz CTUQBZGKHZPYJF-UHFFFAOYSA-N 0 2 328.367 4.251 50 0 biogenic EIAALN CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1Cc1ccc(Cl)cc1 ZINC000101448580 219127161 /nfs/dbraw/zinc/12/71/61/219127161.db2.gz ZKQNIPQCXUBUJG-UHFFFAOYSA-N 0 2 338.798 4.007 50 0 EIAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(Cl)cc1 ZINC000101448580 219127164 /nfs/dbraw/zinc/12/71/64/219127164.db2.gz ZKQNIPQCXUBUJG-UHFFFAOYSA-N 0 2 338.798 4.007 50 0 EIAALN C[C@@H]1CCc2oc3ccc(NS(=O)(=O)c4cccs4)cc3c2C1 ZINC000003893936 210085127 /nfs/dbraw/zinc/08/51/27/210085127.db2.gz KKHPGCJBGAERNW-LLVKDONJSA-N 0 2 347.461 4.420 50 0 EIAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(C(C)C)cc1 ZINC000009059991 211035863 /nfs/dbraw/zinc/03/58/63/211035863.db2.gz RFRRZJZPNNCMMJ-UHFFFAOYSA-N 0 2 346.434 4.065 50 0 EIAALN CCc1ccc(Nc2nnc(Cc3ccc(Cl)cc3)c(=O)[nH]2)cc1 ZINC000008914821 211017323 /nfs/dbraw/zinc/01/73/23/211017323.db2.gz LTCCRWLMNDRBTM-UHFFFAOYSA-N 0 2 340.814 4.127 50 0 EIAALN O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1F ZINC000014255041 563755979 /nfs/dbraw/zinc/75/59/79/563755979.db2.gz FCOIQLYMZTZDDX-UHFFFAOYSA-N 0 2 338.162 4.072 50 0 EIAALN O=c1c(Oc2ccc(Br)cc2)coc2cc(O)ccc12 ZINC000006557402 563572451 /nfs/dbraw/zinc/57/24/51/563572451.db2.gz QJJSOHSKNGDMSV-UHFFFAOYSA-N 0 2 333.137 4.053 50 0 biogenic EIAALN CC1=NN(c2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(=O)[C@@H]1C ZINC000102572671 563919524 /nfs/dbraw/zinc/91/95/24/563919524.db2.gz KCTJXIXQTQGIAE-SSDOTTSWSA-N 0 2 340.235 4.476 50 0 EIAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c(=O)c1C ZINC000102572671 563919526 /nfs/dbraw/zinc/91/95/26/563919526.db2.gz KCTJXIXQTQGIAE-SSDOTTSWSA-N 0 2 340.235 4.476 50 0 EIAALN CCOc1ccccc1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000001059720 564012975 /nfs/dbraw/zinc/01/29/75/564012975.db2.gz QQQCZOXYNCUMSF-UHFFFAOYSA-N 0 2 326.179 4.350 50 0 EIAALN COc1ccc(-c2c(=O)c3ccc(O)cc3oc2C(F)(F)F)cc1 ZINC000005729800 564024360 /nfs/dbraw/zinc/02/43/60/564024360.db2.gz ZUXJYWAFEHIOHI-UHFFFAOYSA-N 0 2 336.265 4.193 50 0 biogenic EIAALN Cc1oc2cc(O)ccc2c(=O)c1-c1ccc(Br)cc1 ZINC000006556413 564092004 /nfs/dbraw/zinc/09/20/04/564092004.db2.gz XXHWHHKTAAYCHI-UHFFFAOYSA-N 0 2 331.165 4.237 50 0 biogenic EIAALN Cc1noc(-c2ccc(S(=O)(=O)Nc3cccc(C)c3)s2)c1C ZINC000065031387 564099802 /nfs/dbraw/zinc/09/98/02/564099802.db2.gz ZFQVRZOYNHEKIA-UHFFFAOYSA-N 0 2 348.449 4.129 50 0 EIAALN Cc1nc(-c2cccc(NS(=O)(=O)c3ccccc3F)c2)cs1 ZINC000007109242 564104936 /nfs/dbraw/zinc/10/49/36/564104936.db2.gz GTENWEDAUNLTSI-UHFFFAOYSA-N 0 2 348.424 4.058 50 0 EIAALN O=c1nc[nH]c2c1sc1nc(C(F)F)cc(-c3ccccc3)c12 ZINC000008436368 564165311 /nfs/dbraw/zinc/16/53/11/564165311.db2.gz JXDSLAZEZBXBQH-UHFFFAOYSA-N 0 2 329.331 4.137 50 0 EIAALN Cc1noc(-c2ccc(S(=O)(=O)Nc3ccccc3C)s2)c1C ZINC000065031288 214823566 /nfs/dbraw/zinc/82/35/66/214823566.db2.gz OYRGBPXUDQPUEL-UHFFFAOYSA-N 0 2 348.449 4.129 50 0 EIAALN Cc1nc2[nH]c(SCc3ccccc3)nn2c(=O)c1CCC(C)C ZINC000101781892 219164427 /nfs/dbraw/zinc/16/44/27/219164427.db2.gz PPMTZXLSKDQYIJ-UHFFFAOYSA-N 0 2 342.468 4.019 50 0 EIAALN O=C1CC(c2ccc(Cl)cc2)=NN1c1nc2ccccc2s1 ZINC000102646525 219218738 /nfs/dbraw/zinc/21/87/38/219218738.db2.gz VKUIKJBKCOPIOP-UHFFFAOYSA-N 0 2 327.796 4.091 50 0 EIAALN O=c1cc(-c2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2s1 ZINC000102646525 219218739 /nfs/dbraw/zinc/21/87/39/219218739.db2.gz VKUIKJBKCOPIOP-UHFFFAOYSA-N 0 2 327.796 4.091 50 0 EIAALN O=C(c1cccc(Br)c1)c1c[nH]c2ccc(F)cc2c1=O ZINC000067340943 215134912 /nfs/dbraw/zinc/13/49/12/215134912.db2.gz XYOHXFXRZIMHBZ-UHFFFAOYSA-N 0 2 346.155 4.073 50 0 EIAALN CCCCc1nc2sc3c([nH]c(=S)[nH]c3=O)c2c2c1CCC2 ZINC000009046175 211032781 /nfs/dbraw/zinc/03/27/81/211032781.db2.gz ADRDKNOUXVJAKZ-UHFFFAOYSA-N 0 2 331.466 4.439 50 0 EIAALN CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)OCC ZINC000000160156 563249030 /nfs/dbraw/zinc/24/90/30/563249030.db2.gz ZRXPZLZGBDKDHL-UHFFFAOYSA-N 0 2 335.450 4.325 50 0 EIAALN O=S(=O)(Nc1ccccc1-c1ccccc1)c1ccc(F)cc1F ZINC000013948785 563732848 /nfs/dbraw/zinc/73/28/48/563732848.db2.gz OEKUGYLOZFEOKR-UHFFFAOYSA-N 0 2 345.370 4.433 50 0 EIAALN CCc1c(C)sc2[nH]c(=S)n(Cc3ccc(C)cc3)c(=O)c12 ZINC000017067870 563832008 /nfs/dbraw/zinc/83/20/08/563832008.db2.gz IFJUUGLGESCROE-UHFFFAOYSA-N 0 2 330.478 4.348 50 0 EIAALN O=C(COc1ccc(Cl)cc1)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000000614021 564012876 /nfs/dbraw/zinc/01/28/76/564012876.db2.gz QZAVAFPVCBJVFV-UHFFFAOYSA-N 0 2 346.597 4.370 50 0 EIAALN O=S(=O)(Nc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1F ZINC000006510001 564091263 /nfs/dbraw/zinc/09/12/63/564091263.db2.gz UTDGKLUTQLMAPW-UHFFFAOYSA-N 0 2 338.162 4.072 50 0 EIAALN CCc1cccc(NS(=O)(=O)c2ccc(-c3cc(C)no3)s2)c1 ZINC000006887796 564100745 /nfs/dbraw/zinc/10/07/45/564100745.db2.gz LDYSXZAJUQJZHE-UHFFFAOYSA-N 0 2 348.449 4.075 50 0 EIAALN O=C(Nc1ccc(N2CCCCCC2)cc1)c1c(O)cc(F)cc1F ZINC000066042928 564123931 /nfs/dbraw/zinc/12/39/31/564123931.db2.gz PXIIKFFSTSVPIB-UHFFFAOYSA-N 0 2 346.377 4.303 50 0 EIAALN CC(C)N1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000002265291 564125397 /nfs/dbraw/zinc/12/53/97/564125397.db2.gz AXUVZEYWXFGBJO-YHYXMXQVSA-N 0 2 332.208 4.144 50 0 EIAALN C[C@@H]1CO[C@H](c2cccc(Cl)c2)C[N@@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000263581904 564164936 /nfs/dbraw/zinc/16/49/36/564164936.db2.gz XUHWDNIXGOQNIN-ACJLOTCBSA-N 0 2 345.826 4.000 50 0 EIAALN C[C@@H]1CO[C@H](c2cccc(Cl)c2)C[N@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000263581904 564164937 /nfs/dbraw/zinc/16/49/37/564164937.db2.gz XUHWDNIXGOQNIN-ACJLOTCBSA-N 0 2 345.826 4.000 50 0 EIAALN CSc1ccc(-c2noc(-c3c[nH]c4ccc(C)cc4c3=O)n2)cc1 ZINC000035592670 213040340 /nfs/dbraw/zinc/04/03/40/213040340.db2.gz NYAUMUHLFWCHIU-UHFFFAOYSA-N 0 2 349.415 4.275 50 0 EIAALN CCCCOc1ccc(S(=O)(=O)Nc2ccccn2)cc1C(C)C ZINC000011565998 211223338 /nfs/dbraw/zinc/22/33/38/211223338.db2.gz ZFLYLQJSDCEFKL-UHFFFAOYSA-N 0 2 348.468 4.185 50 0 EIAALN Cc1cc(-c2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)s2)on1 ZINC000009228232 211054751 /nfs/dbraw/zinc/05/47/51/211054751.db2.gz IWLYTUWBLMNZNB-UHFFFAOYSA-N 0 2 348.449 4.129 50 0 EIAALN O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)s1 ZINC000006502388 210641362 /nfs/dbraw/zinc/64/13/62/210641362.db2.gz REJVCPOFOFQMRI-UHFFFAOYSA-N 0 2 341.763 4.221 50 0 EIAALN COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc2ccccc21 ZINC000000452436 258048097 /nfs/dbraw/zinc/04/80/97/258048097.db2.gz GUCSVCAAZUJRLD-UHFFFAOYSA-N 0 2 347.823 4.303 50 0 EIAALN Cc1ncc(-c2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)s2)o1 ZINC000065003861 258062136 /nfs/dbraw/zinc/06/21/36/258062136.db2.gz LDJYMXMUUVINSL-UHFFFAOYSA-N 0 2 348.449 4.129 50 0 EIAALN CCc1ccccc1NS(=O)(=O)c1ccc(-c2cnc(C)o2)s1 ZINC000065003792 258062429 /nfs/dbraw/zinc/06/24/29/258062429.db2.gz VOUJYTSIKQJWNE-UHFFFAOYSA-N 0 2 348.449 4.075 50 0 EIAALN CCc1cccc(NS(=O)(=O)c2ccc(-c3cnc(C)o3)s2)c1 ZINC000065003893 258062524 /nfs/dbraw/zinc/06/25/24/258062524.db2.gz JGODASNDXUBOBJ-UHFFFAOYSA-N 0 2 348.449 4.075 50 0 EIAALN CCOC(=O)c1ccc(NC(=S)Nc2ccccc2SC)cc1 ZINC000000610673 563353697 /nfs/dbraw/zinc/35/36/97/563353697.db2.gz KPOPCIMNFLJXAU-UHFFFAOYSA-N 0 2 346.477 4.394 50 0 EIAALN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)Cc2ccccc2-3)s1 ZINC000032717129 563699552 /nfs/dbraw/zinc/69/95/52/563699552.db2.gz JGFCHQYYPJKSJO-UHFFFAOYSA-N 0 2 341.457 4.429 50 0 EIAALN O=C(c1ccc(Cl)c(Cl)c1O)N1CCC[C@@H]1c1ccccn1 ZINC000084609868 564069075 /nfs/dbraw/zinc/06/90/75/564069075.db2.gz MQVAWDFDZMMCSH-CYBMUJFWSA-N 0 2 337.206 4.071 50 0 EIAALN COc1ccc2c(c1)CCC[C@@H]2[NH2+]Cc1ccc(Cn2cc[nH+]c2)cc1 ZINC000152118840 564079712 /nfs/dbraw/zinc/07/97/12/564079712.db2.gz XIZPBVIJTKQLJC-QFIPXVFZSA-N 0 2 347.462 4.107 50 0 EIAALN Cc1noc(-c2ccc(S(=O)(=O)Nc3ccc(C)cc3)s2)c1C ZINC000065031378 564099792 /nfs/dbraw/zinc/09/97/92/564099792.db2.gz WYCSSCALMOAIRQ-UHFFFAOYSA-N 0 2 348.449 4.129 50 0 EIAALN CCOc1cc(C)c(S(=O)(=O)Nc2cc(C)ccn2)cc1C(C)C ZINC000006706795 564117454 /nfs/dbraw/zinc/11/74/54/564117454.db2.gz HPWSOABFECFCKZ-UHFFFAOYSA-N 0 2 348.468 4.021 50 0 EIAALN O=C([O-])c1ccccc1C[N@H+](Cc1nccs1)Cc1ccccc1 ZINC000055393175 214316525 /nfs/dbraw/zinc/31/65/25/214316525.db2.gz MJHJUFVXOQITES-UHFFFAOYSA-N 0 2 338.432 4.044 50 0 EIAALN O=C([O-])c1ccccc1C[N@@H+](Cc1nccs1)Cc1ccccc1 ZINC000055393175 214316528 /nfs/dbraw/zinc/31/65/28/214316528.db2.gz MJHJUFVXOQITES-UHFFFAOYSA-N 0 2 338.432 4.044 50 0 EIAALN O=c1c2c(-c3ccccc3)csc2[nH]c(=S)n1Cc1ccco1 ZINC000006424092 563568036 /nfs/dbraw/zinc/56/80/36/563568036.db2.gz DGEMAWXFIMKMRL-UHFFFAOYSA-N 0 2 340.429 4.429 50 0 EIAALN CCc1c(C)sc2[nH]c(=S)n(CCc3ccccc3)c(=O)c12 ZINC000017067874 563832046 /nfs/dbraw/zinc/83/20/46/563832046.db2.gz YNHAFCKOVSIQNU-UHFFFAOYSA-N 0 2 330.478 4.234 50 0 EIAALN Cc1ccc(-c2nnc(SCc3ccccc3Cl)[nH]c2=O)cc1 ZINC000024747962 563874854 /nfs/dbraw/zinc/87/48/54/563874854.db2.gz XUFXGFVDWXHAEH-UHFFFAOYSA-N 0 2 343.839 4.498 50 0 EIAALN CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1ccccc1O ZINC000230515194 564051108 /nfs/dbraw/zinc/05/11/08/564051108.db2.gz IXIZGNIBMVWAHO-UHFFFAOYSA-N 0 2 349.452 4.024 50 0 EIAALN Cc1ccc(C)c(NS(=O)(=O)c2cc(Cl)sc2Cl)c1 ZINC000012557285 564059359 /nfs/dbraw/zinc/05/93/59/564059359.db2.gz KQQXJVURSOJHBS-UHFFFAOYSA-N 0 2 336.265 4.473 50 0 EIAALN O=c1c2ccc(Cl)cc2nc(-c2ccc(Cl)c(Cl)c2)n1O ZINC000001401800 564065038 /nfs/dbraw/zinc/06/50/38/564065038.db2.gz XTILEYKJFADBTD-UHFFFAOYSA-N 0 2 341.581 4.261 50 0 EIAALN CC(C)n1nccc1NS(=O)(=O)c1ccc(C2CCCCC2)cc1 ZINC000084633016 564069195 /nfs/dbraw/zinc/06/91/95/564069195.db2.gz WGWRCVSYZNZMPH-UHFFFAOYSA-N 0 2 347.484 4.313 50 0 EIAALN Cc1nc(C)c(C(=O)Nc2c(O)c(Cl)cc(Cl)c2Cl)o1 ZINC000095979657 564143669 /nfs/dbraw/zinc/14/36/69/564143669.db2.gz NYOZCYGHDJTCEB-UHFFFAOYSA-N 0 2 335.574 4.210 50 0 EIAALN CCCCCn1c(=O)c2cc(OCC)c(OCC)cc2[nH]c1=S ZINC000002976518 564153964 /nfs/dbraw/zinc/15/39/64/564153964.db2.gz QEGIVXSGDYRTAG-UHFFFAOYSA-N 0 2 336.457 4.047 50 0 EIAALN CC(C)c1ccc(NS(=O)(=O)c2ccc(-c3ccno3)s2)cc1 ZINC000065031139 214823753 /nfs/dbraw/zinc/82/37/53/214823753.db2.gz OXQJOBHVBWQFFP-UHFFFAOYSA-N 0 2 348.449 4.327 50 0 EIAALN Cc1cc(O)c(-c2cc(C(=O)Nc3ccccc3F)[nH]n2)cc1Cl ZINC000072427476 216219041 /nfs/dbraw/zinc/21/90/41/216219041.db2.gz ORLPQBGDRKTUCV-UHFFFAOYSA-N 0 2 345.761 4.136 50 0 EIAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccccc1Cl ZINC000009190762 211049761 /nfs/dbraw/zinc/04/97/61/211049761.db2.gz ZZZHHAILVNIWDS-UHFFFAOYSA-N 0 2 338.798 4.007 50 0 EIAALN CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1Cc1ccccc1Cl ZINC000009190762 211049766 /nfs/dbraw/zinc/04/97/66/211049766.db2.gz ZZZHHAILVNIWDS-UHFFFAOYSA-N 0 2 338.798 4.007 50 0 EIAALN C[C@H]1CCc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)C1 ZINC000000079599 563218315 /nfs/dbraw/zinc/21/83/15/563218315.db2.gz AXTSTYDSFNQYDT-NSHDSACASA-N 0 2 342.489 4.294 50 0 EIAALN O=c1c2c3c(sc2[nH]c(=S)n1Cc1ccccc1)CCCCC3 ZINC000001248416 563381373 /nfs/dbraw/zinc/38/13/73/563381373.db2.gz HBAIXEBNGLFMGN-UHFFFAOYSA-N 0 2 342.489 4.438 50 0 EIAALN CC1(C)C=Cc2c(O)c3c(=O)cc(-c4ccc(O)cc4)oc3cc2O1 ZINC000013383651 563697038 /nfs/dbraw/zinc/69/70/38/563697038.db2.gz 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ZINC000100139181 219092744 /nfs/dbraw/zinc/09/27/44/219092744.db2.gz JAFMAHQZRNRAOE-UHFFFAOYSA-N 0 2 328.799 4.139 50 0 EIAALN CC(C)(C)c1ccc(O)c(NS(=O)(=O)c2ccccc2Cl)c1 ZINC000003329505 210009966 /nfs/dbraw/zinc/00/99/66/210009966.db2.gz QWKIZJOJDFZZLR-UHFFFAOYSA-N 0 2 339.844 4.144 50 0 EIAALN Cc1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)c(C)c1 ZINC000072427500 216219384 /nfs/dbraw/zinc/21/93/84/216219384.db2.gz FWDXJDDLBPBMOS-UHFFFAOYSA-N 0 2 341.798 4.305 50 0 EIAALN FC(F)(F)c1n[nH]c(SCc2ccc(Cl)cc2Cl)n1 ZINC000015924170 563800124 /nfs/dbraw/zinc/80/01/24/563800124.db2.gz AEPVWAAMUKUJTP-UHFFFAOYSA-N 0 2 328.146 4.423 50 0 EIAALN O=C(c1cn[nH]c1-c1cc(Cl)ccc1O)c1ccccc1Cl ZINC000000302328 563990848 /nfs/dbraw/zinc/99/08/48/563990848.db2.gz VFHZIWHTAVJUIJ-UHFFFAOYSA-N 0 2 333.174 4.320 50 0 EIAALN Cc1ccc(Cn2c(=O)c3c4c(sc3[nH]c2=S)CCCC4)cc1 ZINC000017071596 564024880 /nfs/dbraw/zinc/02/48/80/564024880.db2.gz SJWWJEYLJXBVBM-UHFFFAOYSA-N 0 2 342.489 4.356 50 0 EIAALN CCc1cc2c(cc1O)occ(Oc1cnn(-c3ccccc3)c1)c2=O ZINC000000390214 564082605 /nfs/dbraw/zinc/08/26/05/564082605.db2.gz HTOABPKVNVIXQE-UHFFFAOYSA-N 0 2 348.358 4.039 50 0 EIAALN C[C@@H](c1ccccc1Cl)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000053235357 214171714 /nfs/dbraw/zinc/17/17/14/214171714.db2.gz YKQYVMMXDZUZTN-JTQLQIEISA-N 0 2 333.844 4.243 50 0 EIAALN CCc1cc2c(cc1O)oc(CC)c(-c1nc3ccccc3n1C)c2=O ZINC000000045101 209388329 /nfs/dbraw/zinc/38/83/29/209388329.db2.gz NBFMAPDGEYTKPX-UHFFFAOYSA-N 0 2 348.402 4.177 50 0 EIAALN CC(C)c1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2n1C ZINC000000045189 209388389 /nfs/dbraw/zinc/38/83/89/209388389.db2.gz LJKNDIQVTNIZLP-UHFFFAOYSA-N 0 2 334.375 4.176 50 0 biogenic EIAALN C[NH+](Cc1ccc([C@@H]2CCCCO2)o1)Cc1ccc2c(c1)C[N@H+](C)C2 ZINC000216382307 241185918 /nfs/dbraw/zinc/18/59/18/241185918.db2.gz GFWYFHQUZADSDD-FQEVSTJZSA-N 0 2 340.467 4.099 50 0 EIAALN CCOc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000032603670 563914107 /nfs/dbraw/zinc/91/41/07/563914107.db2.gz 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/nfs/dbraw/zinc/08/45/05/564084505.db2.gz CJDKHUYAFHAQLY-UHFFFAOYSA-N 0 2 339.445 4.134 50 0 EIAALN C[C@@H]1C[C@H]1c1ccc(CN(C(=O)c2cc(F)c(O)c(F)c2)C2CC2)o1 ZINC000170651473 564120485 /nfs/dbraw/zinc/12/04/85/564120485.db2.gz PUDSOADDYNRFPC-QMTHXVAHSA-N 0 2 347.361 4.192 50 0 EIAALN Cc1noc(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)c(C)c1 ZINC000095939644 564141965 /nfs/dbraw/zinc/14/19/65/564141965.db2.gz ACNFNJIGRVGVPF-UHFFFAOYSA-N 0 2 342.420 4.068 50 0 EIAALN Cc1ccc2[nH+]c(C(=O)[O-])cc(Nc3ccc(F)c(Cl)c3)c2c1 ZINC000021657766 212237721 /nfs/dbraw/zinc/23/77/21/212237721.db2.gz KJBJUAQSSCOMRT-UHFFFAOYSA-N 0 2 330.746 4.199 50 0 EIAALN O=c1cc(-c2ccccc2Cl)[nH]n1-c1nc2ccccc2s1 ZINC000009227011 211055489 /nfs/dbraw/zinc/05/54/89/211055489.db2.gz KHQCJENFDCYFLD-UHFFFAOYSA-N 0 2 327.796 4.096 50 0 EIAALN CCOC(=O)C=C(O)c1cc(-c2ccccc2)nc2ccc(OC)cc21 ZINC000000400018 563305855 /nfs/dbraw/zinc/30/58/55/563305855.db2.gz BBORHOIJQPSMIW-UHFFFAOYSA-N 0 2 349.386 4.046 50 0 EIAALN CCc1cc2c([nH]c(=S)n(Cc3ccc(Cl)cc3)c2=O)s1 ZINC000017070818 563833505 /nfs/dbraw/zinc/83/35/05/563833505.db2.gz ZPBGVKNZYOPKDN-UHFFFAOYSA-N 0 2 336.869 4.385 50 0 EIAALN Cc1cc(N2CC[C@H](c3ccc(C(=O)[O-])cc3)C2)[nH+]c2ccccc12 ZINC000077485329 563969935 /nfs/dbraw/zinc/96/99/35/563969935.db2.gz WKCGOELSPCCLPD-KRWDZBQOSA-N 0 2 332.403 4.235 50 0 EIAALN Cc1csc(-c2c(=O)c3cc(C)c(O)cc3oc2C(F)(F)F)n1 ZINC000005730410 564024387 /nfs/dbraw/zinc/02/43/87/564024387.db2.gz MLIVIWFJXJNITH-UHFFFAOYSA-N 0 2 341.310 4.258 50 0 EIAALN FC(F)(F)c1n[nH]c(Sc2ncc(C(F)(F)F)cc2Cl)n1 ZINC000261494932 564056187 /nfs/dbraw/zinc/05/61/87/564056187.db2.gz VCKXYXQDNUBCCE-UHFFFAOYSA-N 0 2 348.659 4.042 50 0 EIAALN CCc1ccc(NS(=O)(=O)c2ccc(-c3cc(C)no3)s2)cc1 ZINC000006887774 564100713 /nfs/dbraw/zinc/10/07/13/564100713.db2.gz FIBNNKDXJGVTHL-UHFFFAOYSA-N 0 2 348.449 4.075 50 0 EIAALN Cc1ccc(O)c(S(=O)(=O)Nc2ccccc2-c2cccs2)c1 ZINC000065586897 564107765 /nfs/dbraw/zinc/10/77/65/564107765.db2.gz XHASZWFSZUMSOZ-UHFFFAOYSA-N 0 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/nfs/dbraw/zinc/99/99/67/563999967.db2.gz VWPJWPCWNWLFNR-UHFFFAOYSA-N 0 2 342.367 4.296 50 0 EIAALN CCn1c(-c2cc(NC(=O)c3ccc(F)cc3)[nH]n2)cc2ccccc21 ZINC000075544380 564088679 /nfs/dbraw/zinc/08/86/79/564088679.db2.gz ZAGWGWVRPIQSJV-UHFFFAOYSA-N 0 2 348.381 4.443 50 0 EIAALN Cc1cnc2c(cccc2S(=O)(=O)Nc2cccc3ccccc32)c1 ZINC000023371148 212372667 /nfs/dbraw/zinc/37/26/67/212372667.db2.gz CNILYBSVNLTYMU-UHFFFAOYSA-N 0 2 348.427 4.497 50 0 EIAALN O=C(C=C(O)c1ccccc1)c1ccc(OCc2ccccc2)cc1O ZINC000299803887 258105871 /nfs/dbraw/zinc/10/58/71/258105871.db2.gz JMVGBEDHTPDYLD-UHFFFAOYSA-N 0 2 346.382 4.427 50 0 EIAALN Cc1ccc(Nc2nnc(-c3ccc(Cl)cc3)c(=O)[nH]2)c(C)c1 ZINC000016777302 563822985 /nfs/dbraw/zinc/82/29/85/563822985.db2.gz CTKFCPCEQPDQHG-UHFFFAOYSA-N 0 2 326.787 4.258 50 0 EIAALN CCOc1ccccc1NS(=O)(=O)c1cc(C(C)C)ccc1OC ZINC000032603671 563914097 /nfs/dbraw/zinc/91/40/97/563914097.db2.gz GPUCTHDWKAOTIN-UHFFFAOYSA-N 0 2 349.452 4.018 50 0 EIAALN Cc1ccc(C(O)=C2CCCC(=C(O)c3ccc(C)cc3)C2=O)cc1 ZINC000252571469 564053588 /nfs/dbraw/zinc/05/35/88/564053588.db2.gz XXWTWUUZRHVHSH-OALUTQOASA-N 0 2 334.415 4.354 50 0 EIAALN O=C(c1ccc(Cl)c(Cl)c1O)N1CCC[C@H]1c1ccccn1 ZINC000084609865 564069051 /nfs/dbraw/zinc/06/90/51/564069051.db2.gz MQVAWDFDZMMCSH-ZDUSSCGKSA-N 0 2 337.206 4.071 50 0 EIAALN CC[C@@H](C)c1ccccc1NS(=O)(=O)c1c(F)cccc1F ZINC000006343443 564085145 /nfs/dbraw/zinc/08/51/45/564085145.db2.gz CAHVHGACQVRTMO-LLVKDONJSA-N 0 2 325.380 4.279 50 0 EIAALN C[C@@H](NC(=O)c1c(O)cc(F)cc1F)c1ccccc1C(F)(F)F ZINC000066050922 564123979 /nfs/dbraw/zinc/12/39/79/564123979.db2.gz JGHBFLTVJGVMJD-MRVPVSSYSA-N 0 2 345.267 4.180 50 0 EIAALN Cc1c(Cl)ccc2c(Nc3cccc(O)c3)c(C(=O)[O-])c[nH+]c12 ZINC000002889532 564152936 /nfs/dbraw/zinc/15/29/36/564152936.db2.gz ZXRQZQZRKPWJNW-UHFFFAOYSA-N 0 2 328.755 4.344 50 0 EIAALN C[C@H]1c2cccn2CC[N@H+]1Cc1cc(C[NH+]2CCCCC2)cs1 ZINC000952871748 1049678705 /nfs/dbraw/zinc/67/87/05/1049678705.db2.gz DDJPBZHCQBIOQC-INIZCTEOSA-N 0 2 329.513 4.112 50 0 EIAALN CCc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C)o3)s2)cc1 ZINC000065003794 258062458 /nfs/dbraw/zinc/06/24/58/258062458.db2.gz GXQKKJNBWXRNKM-UHFFFAOYSA-N 0 2 348.449 4.075 50 0 EIAALN C[C@@H]1CCc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)C1 ZINC000000079606 563218344 /nfs/dbraw/zinc/21/83/44/563218344.db2.gz AXTSTYDSFNQYDT-LLVKDONJSA-N 0 2 342.489 4.294 50 0 EIAALN O=C(NOCc1ccccc1)C1(c2ccc(Cl)cc2)CCCC1 ZINC000025284705 563882990 /nfs/dbraw/zinc/88/29/90/563882990.db2.gz MLPHJYXUVMDBNG-UHFFFAOYSA-N 0 2 329.827 4.400 50 0 EIAALN COc1ccc(C2=CC[N@H+](Cc3ccc(-n4cc[nH+]c4)cc3)CC2)cc1 ZINC000061107027 563993138 /nfs/dbraw/zinc/99/31/38/563993138.db2.gz NEGPHEKXVLHCSX-UHFFFAOYSA-N 0 2 345.446 4.170 50 0 EIAALN O=c1c2c3c(sc2[nH]c(=S)n1Cc1ccc(Cl)cc1)CCC3 ZINC000017072480 564024903 /nfs/dbraw/zinc/02/49/03/564024903.db2.gz ATCMLEZLXPDJGU-UHFFFAOYSA-N 0 2 348.880 4.311 50 0 EIAALN Cc1ccc2[nH]cc(-c3nc(-c4ccc(Cl)cc4)no3)c(=O)c2c1 ZINC000057354763 564153659 /nfs/dbraw/zinc/15/36/59/564153659.db2.gz JYPJOVZCWYAONG-UHFFFAOYSA-N 0 2 337.766 4.207 50 0 EIAALN C[C@H]1CO[C@H](c2cccc(Cl)c2)C[N@@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000263581907 564164954 /nfs/dbraw/zinc/16/49/54/564164954.db2.gz XUHWDNIXGOQNIN-UGSOOPFHSA-N 0 2 345.826 4.000 50 0 EIAALN C[C@H]1CO[C@H](c2cccc(Cl)c2)C[N@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000263581907 564164955 /nfs/dbraw/zinc/16/49/55/564164955.db2.gz XUHWDNIXGOQNIN-UGSOOPFHSA-N 0 2 345.826 4.000 50 0 EIAALN Cc1nc2c(-c3ccc(Cl)cc3)c[nH]n2c(=O)c1Cc1ccccc1 ZINC000009041391 211032648 /nfs/dbraw/zinc/03/26/48/211032648.db2.gz JALASGSZXXYNAM-UHFFFAOYSA-N 0 2 349.821 4.242 50 0 EIAALN Cc1ccc(Nc2nnc(Cc3ccc(Cl)cc3)c(=O)[nH]2)c(C)c1 ZINC000016777064 563822866 /nfs/dbraw/zinc/82/28/66/563822866.db2.gz GPNNOJYTALLMFI-UHFFFAOYSA-N 0 2 340.814 4.182 50 0 EIAALN CCc1ccccc1Nc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1 ZINC000016777329 563823389 /nfs/dbraw/zinc/82/33/89/563823389.db2.gz LLCPXVDEMQQDIM-UHFFFAOYSA-N 0 2 340.814 4.127 50 0 EIAALN CCc1c(C)sc2[nH]c(=S)n(Cc3ccc(F)cc3)c(=O)c12 ZINC000017070491 563832710 /nfs/dbraw/zinc/83/27/10/563832710.db2.gz ORUMAANHPGYMTA-UHFFFAOYSA-N 0 2 334.441 4.179 50 0 EIAALN Cc1ccc(-c2cc(C(F)F)nc3sc4c([nH]cnc4=O)c32)cc1 ZINC000018162315 564018499 /nfs/dbraw/zinc/01/84/99/564018499.db2.gz CVYOXKFJIJOEPI-UHFFFAOYSA-N 0 2 343.358 4.446 50 0 EIAALN CC(C)N1C(=O)S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000005690020 564018915 /nfs/dbraw/zinc/01/89/15/564018915.db2.gz AXUVZEYWXFGBJO-BJMVGYQFSA-N 0 2 332.208 4.144 50 0 EIAALN Cc1cccc(C)c1NC(=O)c1cc(-c2cc(Cl)ccc2O)n[nH]1 ZINC000005691112 564019120 /nfs/dbraw/zinc/01/91/20/564019120.db2.gz GGANTHHMXUYIHP-UHFFFAOYSA-N 0 2 341.798 4.305 50 0 EIAALN COc1ccccc1-c1c(=O)c2ccc(O)cc2oc1C(F)(F)F ZINC000005729881 564024417 /nfs/dbraw/zinc/02/44/17/564024417.db2.gz TYNKRRODOIVTEL-UHFFFAOYSA-N 0 2 336.265 4.193 50 0 biogenic EIAALN Cc1ccc2[nH]cc(-c3nc(-c4cccc(Cl)c4)no3)c(=O)c2c1 ZINC000057354761 564153652 /nfs/dbraw/zinc/15/36/52/564153652.db2.gz YAUXSAZDTSZMAC-UHFFFAOYSA-N 0 2 337.766 4.207 50 0 EIAALN