smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(-c2ccc([N-]S(=O)(=O)c3ccccc3)c(C)c2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000001001430 194001237 /nfs/dbraw/zinc/00/12/37/194001237.db2.gz JDIKGJXBVUJVIH-UHFFFAOYSA-N -2 3 492.622 5.572 50 0 JKAAHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)c1 ZINC000001078205 194019301 /nfs/dbraw/zinc/01/93/01/194019301.db2.gz RTWAZOPUTOFASJ-UHFFFAOYSA-N -2 3 466.584 5.058 50 0 JKAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)c(C)c1 ZINC000001146741 194048386 /nfs/dbraw/zinc/04/83/86/194048386.db2.gz FBFUDOCAIDVSRD-UHFFFAOYSA-N -2 3 479.023 5.175 50 0 JKAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000009019795 194507052 /nfs/dbraw/zinc/50/70/52/194507052.db2.gz RYYPXPJUEXFNNA-UHFFFAOYSA-N -2 3 489.359 5.235 50 0 JKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000671448 553745586 /nfs/dbraw/zinc/74/55/86/553745586.db2.gz QXPLTVAEUPLTJT-UHFFFAOYSA-N -2 3 492.622 5.572 50 0 JKAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1 ZINC000000752170 553777105 /nfs/dbraw/zinc/77/71/05/553777105.db2.gz HORNZCDSFKXTTC-UHFFFAOYSA-N -2 3 492.622 5.572 50 0 JKAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000000797226 553782677 /nfs/dbraw/zinc/78/26/77/553782677.db2.gz NREICHLMESPUAI-UHFFFAOYSA-N -2 3 485.414 5.212 50 0 JKAAHL Cc1ccc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000000952186 553881825 /nfs/dbraw/zinc/88/18/25/553881825.db2.gz CHCNMALYVDFETC-UHFFFAOYSA-N -2 3 466.584 5.058 50 0 JKAAHL O=C(CCc1ccccc1)[N-]C([N-]c1nc2ccc(Cl)cc2s1)(C(F)(F)F)C(F)(F)F ZINC000009013599 554864978 /nfs/dbraw/zinc/86/49/78/554864978.db2.gz LZSQFGCSEDRLCC-UHFFFAOYSA-N -2 3 481.849 5.932 50 0 JKAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2sc3sccc3c2Cl)c1 ZINC000009367437 555129496 /nfs/dbraw/zinc/12/94/96/555129496.db2.gz DBPXMJSCKRMICC-UHFFFAOYSA-N -2 3 495.003 5.384 50 0 JKAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000019940243 555558281 /nfs/dbraw/zinc/55/82/81/555558281.db2.gz UPCSOSQACRJVRN-UHFFFAOYSA-N -2 3 459.333 5.227 50 0 JKAAHL Cc1[n-][nH]c(=O)c1C(c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)c1c(C)[n-][nH]c1=O ZINC000020149646 555665386 /nfs/dbraw/zinc/66/53/86/555665386.db2.gz BFNOZDAIYYYRGE-UHFFFAOYSA-N -2 3 482.371 5.651 50 0 aggregator JKAAHL CSc1ccc(Cl)c(C(=O)Nc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc2[O-])c1 ZINC000022993252 555996024 /nfs/dbraw/zinc/99/60/24/555996024.db2.gz BICVWMGVCPISSU-UHFFFAOYSA-N -2 3 483.398 5.474 50 0 JKAAHL CCOC(=O)c1cc(CC)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1cccs1 ZINC000012622707 556092037 /nfs/dbraw/zinc/09/20/37/556092037.db2.gz APYRXKQYQUPFFM-UHFFFAOYSA-N -2 3 488.616 5.036 50 0 JKAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000018120900 556290803 /nfs/dbraw/zinc/29/08/03/556290803.db2.gz VURMXIKCTUTWBL-TZIWHRDSSA-N -2 3 489.359 5.412 50 0 JKAAHL CCCCN(CC)c1ccc([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1C(=O)[O-] ZINC000032962125 569602832 /nfs/dbraw/zinc/60/28/32/569602832.db2.gz JNJGMCGGGDCWJK-UHFFFAOYSA-N -2 3 458.624 5.860 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cc(C)ccc2C)cc1C(=O)[O-] ZINC000032962150 569602846 /nfs/dbraw/zinc/60/28/46/569602846.db2.gz AMQCKPZETWSRKY-UHFFFAOYSA-N -2 3 466.603 5.609 50 0 JKAAHL Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)c1 ZINC000032962046 569602868 /nfs/dbraw/zinc/60/28/68/569602868.db2.gz XEIJYHFYANWTAS-UHFFFAOYSA-N -2 3 478.614 5.262 50 0 JKAAHL CC(C)CN(CC(C)C)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)[O-] ZINC000032962136 569602895 /nfs/dbraw/zinc/60/28/95/569602895.db2.gz ZKAVPYSREBMJHF-UHFFFAOYSA-N -2 3 458.624 5.183 50 0 JKAAHL CC(C)CN(CC(C)C)c1ccc([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1C(=O)[O-] ZINC000032962132 569602898 /nfs/dbraw/zinc/60/28/98/569602898.db2.gz VDIOPLKVSVTPJD-UHFFFAOYSA-N -2 3 486.678 6.352 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)[O-] ZINC000032962161 569603020 /nfs/dbraw/zinc/60/30/20/569603020.db2.gz KMBCIARVEBSHPO-UHFFFAOYSA-N -2 3 494.657 6.290 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(C(C)=O)cc2)cc1C(=O)[O-] ZINC000032962164 569603033 /nfs/dbraw/zinc/60/30/33/569603033.db2.gz QSFDDIBXSSIUAY-UHFFFAOYSA-N -2 3 480.586 5.195 50 0 JKAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])cc1 ZINC000033007338 569615365 /nfs/dbraw/zinc/61/53/65/569615365.db2.gz BOSLJZYUWCNBDT-UHFFFAOYSA-N -2 3 478.614 5.207 50 0 JKAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])cc1C ZINC000033007410 569615372 /nfs/dbraw/zinc/61/53/72/569615372.db2.gz ILAFWNNISKAKOI-UHFFFAOYSA-N -2 3 492.641 5.570 50 0 JKAAHL COC(=O)C[C@H](c1ccc(SC)cc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096114371 569733407 /nfs/dbraw/zinc/73/34/07/569733407.db2.gz CJLAJKFBCNUJNU-HXUWFJFHSA-N -2 3 462.523 5.288 50 0 biogenic JKAAHL COC(=O)C[C@H](c1ccc(C(C)C)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116034 569735149 /nfs/dbraw/zinc/73/51/49/569735149.db2.gz RBDXOBILZBRSAO-HXUWFJFHSA-N -2 3 458.510 5.690 50 0 biogenic JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccccc3OCC)C2)c(=O)[n-]c1=S ZINC000101494673 569799812 /nfs/dbraw/zinc/79/98/12/569799812.db2.gz ZHMFZOBIERSYFX-OAQYLSRUSA-N -2 3 481.643 6.168 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c(=O)[n-]c1=S ZINC000101495416 569800504 /nfs/dbraw/zinc/80/05/04/569800504.db2.gz GMOITWMBYZRVKJ-LJQANCHMSA-N -2 3 472.035 6.423 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(O)cc3)C2)c(=O)[n-]c1=S ZINC000101767162 569805023 /nfs/dbraw/zinc/80/50/23/569805023.db2.gz SSSBEDKYTOEETK-IBGZPJMESA-N -2 3 453.589 5.475 50 0 JKAAHL Cc1cc(=O)c(C2=Nc3ccccc3S[C@@H](c3cc(Br)ccc3[O-])C2)c([O-])o1 ZINC000198979402 569873942 /nfs/dbraw/zinc/87/39/42/569873942.db2.gz YDKIUKBWIGLLIQ-LJQANCHMSA-N -2 3 458.333 5.480 50 0 JKAAHL Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000001078518 194019378 /nfs/dbraw/zinc/01/93/78/194019378.db2.gz HJHVDDJLCIDJRS-UHFFFAOYSA-N -2 3 487.002 5.403 50 0 JKAAHL O=c1[nH][n-]c(-c2ccccc2)c1C(c1c(=O)[nH][n-]c1-c1ccccc1)c1ccc(Br)cc1 ZINC000009296735 194672853 /nfs/dbraw/zinc/67/28/53/194672853.db2.gz STCAZUBSDWMIBV-UHFFFAOYSA-N -2 3 487.357 5.821 50 0 JKAAHL Cc1ccc([N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000012604708 195049926 /nfs/dbraw/zinc/04/99/26/195049926.db2.gz ORBUSCSBADMCDL-UHFFFAOYSA-N -2 3 489.377 5.043 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1C(=O)[O-] ZINC000033253622 520544596 /nfs/dbraw/zinc/54/45/96/520544596.db2.gz XBQIAEAOJXTSBM-UHFFFAOYSA-N -2 3 452.576 5.301 50 0 JKAAHL CN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)[O-] ZINC000033253477 523355392 /nfs/dbraw/zinc/35/53/92/523355392.db2.gz GOANJDLTYOCOOE-UHFFFAOYSA-N -2 3 452.576 5.120 50 0 JKAAHL Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)[O-])c1 ZINC000033253346 524872084 /nfs/dbraw/zinc/87/20/84/524872084.db2.gz LYSVPZWYNUZTDX-UHFFFAOYSA-N -2 3 482.577 5.092 50 0 JKAAHL O=C1OC2(c3ccccc31)c1ccc([O-])c(Br)c1Oc1c(Br)c([O-])ccc12 ZINC000004261875 527093676 /nfs/dbraw/zinc/09/36/76/527093676.db2.gz ZDTNHRWWURISAA-UHFFFAOYSA-N -2 3 490.103 5.191 50 0 JKAAHL Cc1cccc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)[N-]c2cccc(C)c2C)c1C ZINC000002886116 554406419 /nfs/dbraw/zinc/40/64/19/554406419.db2.gz IYXPUEAEPPDFCT-UHFFFAOYSA-N -2 3 494.638 5.675 50 0 JKAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1cccc2ccccc21 ZINC000009763260 555488637 /nfs/dbraw/zinc/48/86/37/555488637.db2.gz IKCSZBXAVRLVGO-UHFFFAOYSA-N -2 3 470.529 5.082 50 0 JKAAHL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000013575788 555514594 /nfs/dbraw/zinc/51/45/94/555514594.db2.gz RAPCSHOPEAUNAS-HZHRSRAPSA-N -2 3 480.977 5.168 50 0 JKAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1OCc1ccc(Cl)cc1Cl ZINC000009805800 555518084 /nfs/dbraw/zinc/51/80/84/555518084.db2.gz OYDQMBFLNHDURD-UHFFFAOYSA-N -2 3 459.333 5.227 50 0 JKAAHL Cc1c(C(=O)[O-])sc2[nH]c(=O)cc(CSc3nnc([N-]c4ccccc4C(F)(F)F)s3)c12 ZINC000012554136 556038251 /nfs/dbraw/zinc/03/82/51/556038251.db2.gz NHXZAXBKLRYHDM-UHFFFAOYSA-N -2 3 498.533 5.502 50 0 JKAAHL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(Cl)cc2)cc1 ZINC000028297228 556331585 /nfs/dbraw/zinc/33/15/85/556331585.db2.gz NMSLPWXNDQFBNP-UHFFFAOYSA-N -2 3 470.960 6.328 50 0 JKAAHL Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c1 ZINC000032962140 569602828 /nfs/dbraw/zinc/60/28/28/569602828.db2.gz OTULWXURIUPGLH-UHFFFAOYSA-N -2 3 453.004 5.266 50 0 JKAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)cc1C ZINC000032962043 569602858 /nfs/dbraw/zinc/60/28/58/569602858.db2.gz SLMIILCLQCSVCX-UHFFFAOYSA-N -2 3 492.641 5.570 50 0 JKAAHL CCCN(CCC)c1ccc([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1C(=O)[O-] ZINC000032962088 569602878 /nfs/dbraw/zinc/60/28/78/569602878.db2.gz SILZIFWHOVMDFE-UHFFFAOYSA-N -2 3 458.624 5.860 50 0 JKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)c(C)c1 ZINC000032962041 569602884 /nfs/dbraw/zinc/60/28/84/569602884.db2.gz XIPVFQBHZLMJAZ-UHFFFAOYSA-N -2 3 478.614 5.262 50 0 JKAAHL CN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1C(=O)[O-] ZINC000032962078 569602925 /nfs/dbraw/zinc/60/29/25/569602925.db2.gz TURJTXCGPCRJIQ-UHFFFAOYSA-N -2 3 478.614 5.870 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cccc(Cl)c2C)cc1C(=O)[O-] ZINC000032962163 569603079 /nfs/dbraw/zinc/60/30/79/569603079.db2.gz UHPBLWITTPNUGV-UHFFFAOYSA-N -2 3 487.021 5.954 50 0 JKAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])cc1 ZINC000033007384 569615417 /nfs/dbraw/zinc/61/54/17/569615417.db2.gz ZDYODDNHCJBEIF-UHFFFAOYSA-N -2 3 494.613 5.043 50 0 JKAAHL COC(=O)C[C@H](c1ccc(OC)c2ccccc21)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114377 569733391 /nfs/dbraw/zinc/73/33/91/569733391.db2.gz WGHBXSYBQRMGOI-OAQYLSRUSA-N -2 3 496.515 5.728 50 0 biogenic JKAAHL COC(=O)C[C@@H](c1ccc(-c2ccccc2)o1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115001 569734126 /nfs/dbraw/zinc/73/41/26/569734126.db2.gz WNDFPQUKRIACSV-IBGZPJMESA-N -2 3 482.488 5.826 50 0 biogenic JKAAHL COC(=O)C[C@H](c1ccccc1OC(C)C)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096115841 569734902 /nfs/dbraw/zinc/73/49/02/569734902.db2.gz UVZCHSQSRRTUPA-OAQYLSRUSA-N -2 3 474.509 5.353 50 0 biogenic JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(OC)cc3)C2)c(=O)[n-]c1=S ZINC000101495172 569800049 /nfs/dbraw/zinc/80/00/49/569800049.db2.gz LQCXGCKLMUIWFI-FQEVSTJZSA-N -2 3 467.616 5.778 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3cccc(O)c3)C2)c(=O)[n-]c1=S ZINC000101494892 569800129 /nfs/dbraw/zinc/80/01/29/569800129.db2.gz SYHDNBWWCWWEDQ-IBGZPJMESA-N -2 3 453.589 5.475 50 0 JKAAHL Cn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(Br)cc3)C2)c(=O)[n-]c1=S ZINC000101494888 569800134 /nfs/dbraw/zinc/80/01/34/569800134.db2.gz SWHFUDVWUMDZEB-INIZCTEOSA-N -2 3 474.405 5.269 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3cccc4ccccc43)C2)c(=O)[n-]c1=S ZINC000101495605 569800592 /nfs/dbraw/zinc/80/05/92/569800592.db2.gz DKNROGUCGISUGP-QHCPKHFHSA-N -2 3 487.650 6.923 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccccc3OC)C2)c(=O)[n-]c1=S ZINC000101495666 569800705 /nfs/dbraw/zinc/80/07/05/569800705.db2.gz QZFLKVJJMVSHTF-HXUWFJFHSA-N -2 3 467.616 5.778 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)c(O)c3)C2)c(=O)[n-]c1=S ZINC000101495530 569800728 /nfs/dbraw/zinc/80/07/28/569800728.db2.gz OGXAMUPSHFMROQ-HXUWFJFHSA-N -2 3 483.615 5.484 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)cc3OC)C2)c(=O)[n-]c1=S ZINC000101767110 569804901 /nfs/dbraw/zinc/80/49/01/569804901.db2.gz UFXRFMQESSACOU-OAQYLSRUSA-N -2 3 497.642 5.787 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(OC)cc3OC)C2)c(=O)[n-]c1=S ZINC000101767105 569804976 /nfs/dbraw/zinc/80/49/76/569804976.db2.gz UFXRFMQESSACOU-NRFANRHFSA-N -2 3 497.642 5.787 50 0 JKAAHL O=C(C[C@@H](c1ccc(O)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253408039 570097385 /nfs/dbraw/zinc/09/73/85/570097385.db2.gz KIPWJOWEAOVMGL-NRFANRHFSA-N -2 3 485.536 5.111 50 0 biogenic JKAAHL O=C(C[C@H](c1ccc(O)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253408046 570097397 /nfs/dbraw/zinc/09/73/97/570097397.db2.gz KIPWJOWEAOVMGL-OAQYLSRUSA-N -2 3 485.536 5.111 50 0 biogenic JKAAHL Cc1ccc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)[N-]c2ccc(C)cc2C)c(C)c1 ZINC000001089978 194022132 /nfs/dbraw/zinc/02/21/32/194022132.db2.gz NDEGOUYHGVZVLT-UHFFFAOYSA-N -2 3 494.638 5.675 50 0 JKAAHL O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1)c1ccc2ccccc2c1 ZINC000001111065 194027425 /nfs/dbraw/zinc/02/74/25/194027425.db2.gz NOVFMZKEUFJXRB-UHFFFAOYSA-N -2 3 488.590 5.595 50 0 JKAAHL Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000001078454 194019334 /nfs/dbraw/zinc/01/93/34/194019334.db2.gz OKWQWFRMQOOIQB-UHFFFAOYSA-N -2 3 466.584 5.058 50 0 JKAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)c(C)c1 ZINC000001147974 194048934 /nfs/dbraw/zinc/04/89/34/194048934.db2.gz NYMLINVONYFQGC-UHFFFAOYSA-N -2 3 480.611 5.367 50 0 JKAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1N(Cc1ccccc1)Cc1ccccc1 ZINC000033253482 526352983 /nfs/dbraw/zinc/35/29/83/526352983.db2.gz KSFVUMKDUYNBIG-UHFFFAOYSA-N -2 3 490.556 5.532 50 0 JKAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2cccc(F)c2)ccc1N(Cc1ccccc1)Cc1ccccc1 ZINC000033253485 526353644 /nfs/dbraw/zinc/35/36/44/526353644.db2.gz SEQVDMGRAJXNCS-UHFFFAOYSA-N -2 3 490.556 5.532 50 0 JKAAHL O=C([N-]N=c1nc(-c2ccccc2)c2cc(Br)ccc2[n-]1)c1ccc(Br)cc1 ZINC000001883190 554000358 /nfs/dbraw/zinc/00/03/58/554000358.db2.gz BJPRCMRLADYZRK-UHFFFAOYSA-N -2 3 498.178 5.579 50 0 JKAAHL CC1(C)[C@@H](N([O-])C(=O)Nc2ccc(Cl)c(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1[O-] ZINC000008934550 554829077 /nfs/dbraw/zinc/82/90/77/554829077.db2.gz DMQIYYIHXJKZCP-OAHLLOKOSA-N -2 3 459.717 5.306 50 0 JKAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000020033499 555608650 /nfs/dbraw/zinc/60/86/50/555608650.db2.gz OTIQAMCAVBFSLX-UHFFFAOYSA-N -2 3 459.333 5.227 50 0 JKAAHL O=S(=O)([N-]c1ccc(Nc2ccccc2)c([N-]S(=O)(=O)c2ccccc2)c1)c1ccccc1 ZINC000022298855 555918504 /nfs/dbraw/zinc/91/85/04/555918504.db2.gz QTPUSKCGOFFYSF-UHFFFAOYSA-N -2 3 479.583 5.032 50 0 JKAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N-]S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000012546668 556022944 /nfs/dbraw/zinc/02/29/44/556022944.db2.gz RQIMLQIVFKAIJT-UHFFFAOYSA-N -2 3 495.022 5.074 50 0 JKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)cc1C ZINC000013040566 556244271 /nfs/dbraw/zinc/24/42/71/556244271.db2.gz WHVFLSPQEJUPEO-UHFFFAOYSA-N -2 3 498.548 5.232 50 0 JKAAHL CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1C(=O)[O-] ZINC000032962034 569602713 /nfs/dbraw/zinc/60/27/13/569602713.db2.gz KTKVMHGIBUESIR-UHFFFAOYSA-N -2 3 479.385 5.519 50 0 JKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N(Cc3ccccc3)Cc3ccccc3)c(C(=O)[O-])c2)cc1 ZINC000032962084 569602906 /nfs/dbraw/zinc/60/29/06/569602906.db2.gz ITWREDAYYNFOCN-UHFFFAOYSA-N -2 3 486.593 5.701 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(CC)cc2)cc1C(=O)[O-] ZINC000032962158 569603044 /nfs/dbraw/zinc/60/30/44/569603044.db2.gz LEKARNXCAJRFGY-UHFFFAOYSA-N -2 3 466.603 5.555 50 0 JKAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)ccc1N1CCCCCCC1 ZINC000032962173 569603083 /nfs/dbraw/zinc/60/30/83/569603083.db2.gz BCXFNAQDXJQDLU-UHFFFAOYSA-N -2 3 470.635 6.004 50 0 JKAAHL O=c1[n-]c([O-])c(C2=Nc3ccccc3N[C@H](c3ccc(-c4cccc(C(F)(F)F)c4)o3)C2)c(=O)s1 ZINC000035622407 569705519 /nfs/dbraw/zinc/70/55/19/569705519.db2.gz RTQDQQBPTMNTMW-INIZCTEOSA-N -2 3 499.470 5.459 50 0 JKAAHL COC(=O)C[C@H](c1ccc(Br)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096113725 569732902 /nfs/dbraw/zinc/73/29/02/569732902.db2.gz AEKRXLDADGKGAT-QGZVFWFLSA-N -2 3 495.325 5.329 50 0 biogenic JKAAHL COC(=O)C[C@@H](c1ccc(OC)c2ccccc21)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114378 569733398 /nfs/dbraw/zinc/73/33/98/569733398.db2.gz WGHBXSYBQRMGOI-NRFANRHFSA-N -2 3 496.515 5.728 50 0 biogenic JKAAHL COC(=O)C[C@@H](c1ccc(OCC(C)C)cc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096114767 569733849 /nfs/dbraw/zinc/73/38/49/569733849.db2.gz SVQMNDKDWKIRAF-QHCPKHFHSA-N -2 3 488.536 5.601 50 0 biogenic JKAAHL COC(=O)C[C@H](c1ccc(-c2ccccc2)o1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115002 569733990 /nfs/dbraw/zinc/73/39/90/569733990.db2.gz WNDFPQUKRIACSV-LJQANCHMSA-N -2 3 482.488 5.826 50 0 biogenic JKAAHL COC(=O)C[C@H](c1ccc(OC)c2ccccc21)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096116351 569735343 /nfs/dbraw/zinc/73/53/43/569735343.db2.gz JNOXWRXGIWZDCM-HSZRJFAPSA-N -2 3 496.515 5.728 50 0 biogenic JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)cc3)C2)c(=O)[n-]c1=S ZINC000101495173 569800089 /nfs/dbraw/zinc/80/00/89/569800089.db2.gz LQCXGCKLMUIWFI-HXUWFJFHSA-N -2 3 467.616 5.778 50 0 JKAAHL Cn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(Br)cc3)C2)c(=O)[n-]c1=S ZINC000101494889 569800120 /nfs/dbraw/zinc/80/01/20/569800120.db2.gz SWHFUDVWUMDZEB-MRXNPFEDSA-N -2 3 474.405 5.269 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(C(C)C)cc3)C2)c(=O)[n-]c1=S ZINC000101495352 569800298 /nfs/dbraw/zinc/80/02/98/569800298.db2.gz UYCIXHGAVYINJC-JOCHJYFZSA-N -2 3 479.671 6.893 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc4c(c3)OCO4)C2)c(=O)[n-]c1=S ZINC000101495469 569800412 /nfs/dbraw/zinc/80/04/12/569800412.db2.gz JMGPOMKVNAUASZ-FQEVSTJZSA-N -2 3 481.599 5.498 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(OCC)cc3)C2)c(=O)[n-]c1=S ZINC000101495233 569800455 /nfs/dbraw/zinc/80/04/55/569800455.db2.gz GEQLCYLTWRTJAS-OAQYLSRUSA-N -2 3 481.643 6.168 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(C(C)C)cc3)C2)c(=O)[n-]c1=S ZINC000101495351 569800528 /nfs/dbraw/zinc/80/05/28/569800528.db2.gz UYCIXHGAVYINJC-QFIPXVFZSA-N -2 3 479.671 6.893 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)c(OC)c3)C2)c(=O)[n-]c1=S ZINC000101767096 569804993 /nfs/dbraw/zinc/80/49/93/569804993.db2.gz GBFDEFSCHARRBH-OAQYLSRUSA-N -2 3 497.642 5.787 50 0 JKAAHL CC(C)(C)c1cc(N2C(=O)C(c3ccc(Br)cc3)=C([O-])C2=C([O-])c2ccccc2)no1 ZINC000137089511 569864841 /nfs/dbraw/zinc/86/48/41/569864841.db2.gz KGILIKLHVCXISF-HXUWFJFHSA-N -2 3 481.346 5.302 50 0 JKAAHL O=C(C[C@@H](c1cccc(O)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253408210 570097431 /nfs/dbraw/zinc/09/74/31/570097431.db2.gz KMZGWHAQIXJEAF-NRFANRHFSA-N -2 3 485.536 5.111 50 0 biogenic JKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)cc1C ZINC000001057500 194011386 /nfs/dbraw/zinc/01/13/86/194011386.db2.gz LDNYVWKTVGBCFC-UHFFFAOYSA-N -2 3 466.584 5.058 50 0 JKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)c(C)c1 ZINC000001073278 194016874 /nfs/dbraw/zinc/01/68/74/194016874.db2.gz APIRUQBWYHUPDU-UHFFFAOYSA-N -2 3 466.584 5.058 50 0 JKAAHL O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)c1ccc(Cl)cc1 ZINC000001146058 194047703 /nfs/dbraw/zinc/04/77/03/194047703.db2.gz AREVHEOGKALQMF-UHFFFAOYSA-N -2 3 491.805 5.248 50 0 JKAAHL CCC(C)(C)c1ccc(OCC(=O)Nc2ccc([N-]S(C)(=O)=O)c([O-])c2)c(C(C)(C)CC)c1 ZINC000003146728 194232164 /nfs/dbraw/zinc/23/21/64/194232164.db2.gz WLGSGVFPIUNWAM-UHFFFAOYSA-N -2 3 476.639 5.156 50 0 JKAAHL COc1cc(C=C(Cl)c2nc(=O)c3c([n-]2)sc(C)c3-c2ccc(C)cc2)ccc1OCC(=O)[O-] ZINC000012755816 195108455 /nfs/dbraw/zinc/10/84/55/195108455.db2.gz VXFPVIMTXKGQHD-YVLHZVERSA-N -2 3 496.972 5.890 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)[O-] ZINC000033253628 520543826 /nfs/dbraw/zinc/54/38/26/520543826.db2.gz REFGAHZGMZLUMW-UHFFFAOYSA-N -2 3 474.529 5.271 50 0 JKAAHL CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)[O-] ZINC000033253332 521375671 /nfs/dbraw/zinc/37/56/71/521375671.db2.gz QSDQQQZSTLNHEA-UHFFFAOYSA-N -2 3 466.603 5.510 50 0 JKAAHL O=C(Nc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1Cl)c1cc(Cl)ccc1[O-] ZINC000000762964 553778261 /nfs/dbraw/zinc/77/82/61/553778261.db2.gz MQDXJDFUBJJHIB-UHFFFAOYSA-N -2 3 471.749 5.406 50 0 JKAAHL CC(C)CCC[C@@H](C)n1c(=S)[n-]nc1-c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000006170894 554514296 /nfs/dbraw/zinc/51/42/96/554514296.db2.gz UCHLHFFVWCOTLF-MRXNPFEDSA-N -2 3 479.071 6.449 50 0 JKAAHL CC(C)CCC[C@H](C)n1c(=S)[n-]nc1-c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000006170903 554514314 /nfs/dbraw/zinc/51/43/14/554514314.db2.gz UCHLHFFVWCOTLF-INIZCTEOSA-N -2 3 479.071 6.449 50 0 JKAAHL Cc1[n-][nH]c(=O)c1C(c1cn(Cc2cccc3ccccc32)c2ccccc12)c1c(C)[n-][nH]c1=O ZINC000008400807 554576151 /nfs/dbraw/zinc/57/61/51/554576151.db2.gz IEDDUUCBRAGPHC-UHFFFAOYSA-N -2 3 463.541 5.497 50 0 JKAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000009805463 555517179 /nfs/dbraw/zinc/51/71/79/555517179.db2.gz MWSWBNNZOOLYQV-UHFFFAOYSA-N -2 3 489.359 5.235 50 0 JKAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)c(C)c1 ZINC000032962036 569602683 /nfs/dbraw/zinc/60/26/83/569602683.db2.gz UMBNIJVYQQVQTA-UHFFFAOYSA-N -2 3 492.641 5.570 50 0 JKAAHL CC(C)CN(CC(C)C)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1C(=O)[O-] ZINC000032962141 569602802 /nfs/dbraw/zinc/60/28/02/569602802.db2.gz RVTDZWIFGFRYJJ-UHFFFAOYSA-N -2 3 473.422 5.611 50 0 JKAAHL CN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1C(=O)[O-] ZINC000032962082 569602856 /nfs/dbraw/zinc/60/28/56/569602856.db2.gz QTCCALAVXDMMGO-UHFFFAOYSA-N -2 3 465.358 5.129 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)cc1C(=O)[O-] ZINC000032962149 569602876 /nfs/dbraw/zinc/60/28/76/569602876.db2.gz SHRQAFORWGPHJT-UHFFFAOYSA-N -2 3 480.630 5.918 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(CC(C)C)cc2)cc1C(=O)[O-] ZINC000032962157 569603000 /nfs/dbraw/zinc/60/30/00/569603000.db2.gz SUYXSFXARIOBLC-UHFFFAOYSA-N -2 3 494.657 6.191 50 0 JKAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)ccc1N1CCCCCCC1 ZINC000032962198 569603017 /nfs/dbraw/zinc/60/30/17/569603017.db2.gz CYRXDKOIPAMMPF-UHFFFAOYSA-N -2 3 457.379 5.263 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1C(=O)[O-] ZINC000032962156 569603035 /nfs/dbraw/zinc/60/30/35/569603035.db2.gz DTCPQBJGCFUUIV-UHFFFAOYSA-N -2 3 480.630 6.116 50 0 JKAAHL CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])cc1 ZINC000033007300 569615460 /nfs/dbraw/zinc/61/54/60/569615460.db2.gz YDKPMOQNYUESHK-UHFFFAOYSA-N -2 3 492.641 5.768 50 0 JKAAHL C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c([O-])c2C(=O)O1)[C@H](c1ccc(C(=O)[O-])cc1)CC(=O)O3 ZINC000085877578 569716072 /nfs/dbraw/zinc/71/60/72/569716072.db2.gz PXLRZTWYETUUBN-QFSUHYCJSA-N -2 3 492.524 5.013 50 0 JKAAHL COC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114821 569733790 /nfs/dbraw/zinc/73/37/90/569733790.db2.gz PHZJOEYAYQOVOI-FQEVSTJZSA-N -2 3 474.509 5.353 50 0 biogenic JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(OCC)cc3)C2)c(=O)[n-]c1=S ZINC000101495232 569800393 /nfs/dbraw/zinc/80/03/93/569800393.db2.gz GEQLCYLTWRTJAS-NRFANRHFSA-N -2 3 481.643 6.168 50 0 JKAAHL CC(C)(C)c1cc(N2C(=O)C(c3ccc(Br)cc3)=C([O-])C2=C([O-])c2ccccc2)no1 ZINC000137089552 569864830 /nfs/dbraw/zinc/86/48/30/569864830.db2.gz KGILIKLHVCXISF-FQEVSTJZSA-N -2 3 481.346 5.302 50 0 JKAAHL COc1ccccc1[C@H](CC(=O)N1CCCCC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000253413234 570098183 /nfs/dbraw/zinc/09/81/83/570098183.db2.gz UERLFXSLDYZDOE-NRFANRHFSA-N -2 3 499.563 5.414 50 0 biogenic JKAAHL O=P([O-])([O-])[C@H](NCCc1cccc(F)c1)c1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000328593241 570179057 /nfs/dbraw/zinc/17/90/57/570179057.db2.gz WDJPLTCDNFVQOH-QFIPXVFZSA-N -2 3 467.836 5.206 50 0 JKAAHL O=S(=O)([N-]c1cccc(Cl)c1)c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000001116668 194030568 /nfs/dbraw/zinc/03/05/68/194030568.db2.gz HOOSYTFGPJJCGP-UHFFFAOYSA-N -2 3 472.975 5.095 50 0 JKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c(C)c1 ZINC000001130808 194039080 /nfs/dbraw/zinc/03/90/80/194039080.db2.gz BTTNZDOITGDSJP-UHFFFAOYSA-N -2 3 485.414 5.212 50 0 JKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[N-]c3nnc(C4CC4)s3)c2)cc1Cl ZINC000021292835 195293291 /nfs/dbraw/zinc/29/32/91/195293291.db2.gz AUNAKOPFRQXLNP-UHFFFAOYSA-N -2 3 483.402 5.084 50 0 JKAAHL CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)cc1C(=O)[O-] ZINC000033253310 521375546 /nfs/dbraw/zinc/37/55/46/521375546.db2.gz MMLXSRVFDSKRDR-UHFFFAOYSA-N -2 3 452.576 5.137 50 0 JKAAHL CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cc1C(=O)[O-] ZINC000033253333 521376960 /nfs/dbraw/zinc/37/69/60/521376960.db2.gz QESQFPWBHYWOGR-UHFFFAOYSA-N -2 3 452.576 5.137 50 0 JKAAHL CCCn1nc(C)cc1CN(C)c1ccc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)[O-] ZINC000033253816 521669351 /nfs/dbraw/zinc/66/93/51/521669351.db2.gz KMAITURBCAOZGV-UHFFFAOYSA-N -2 3 498.649 5.034 50 0 JKAAHL Cc1ccccc1C1=CCN(c2ccc([N-]S(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])CC1 ZINC000033253705 525085780 /nfs/dbraw/zinc/08/57/80/525085780.db2.gz RDBAULXMKDACPM-UHFFFAOYSA-N -2 3 480.561 5.235 50 0 JKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CC=C(c4ccccc4C)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253703 525605151 /nfs/dbraw/zinc/60/51/51/525605151.db2.gz LHAOWVBMXWBPCA-UHFFFAOYSA-N -2 3 462.571 5.096 50 0 JKAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OCc2c(Cl)cccc2Cl)cc1 ZINC000020103464 526527260 /nfs/dbraw/zinc/52/72/60/526527260.db2.gz ZZYSGSLGXGEMOL-UHFFFAOYSA-N -2 3 459.333 5.227 50 0 JKAAHL O=C([N-]c1nonc1[N-]C(=O)c1sc2ccccc2c1Cl)c1sc2ccccc2c1Cl ZINC000002848094 554377141 /nfs/dbraw/zinc/37/71/41/554377141.db2.gz YTKSSZGYMRPJMQ-UHFFFAOYSA-N -2 3 489.365 6.310 50 0 JKAAHL CC1(C)[C@H](N([O-])C(=O)Nc2ccc(Cl)c(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1[O-] ZINC000008934549 554829125 /nfs/dbraw/zinc/82/91/25/554829125.db2.gz DMQIYYIHXJKZCP-HNNXBMFYSA-N -2 3 459.717 5.306 50 0 JKAAHL CCOc1ccc(C(c2c(=O)[nH][n-]c2-c2ccccc2)c2c(=O)[nH][n-]c2-c2ccccc2)cc1 ZINC000009296727 555073438 /nfs/dbraw/zinc/07/34/38/555073438.db2.gz WIFQQTDQXJITEF-UHFFFAOYSA-N -2 3 452.514 5.457 50 0 JKAAHL O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@H]2c2ccc(Br)cc2)cc1 ZINC000009679098 555403821 /nfs/dbraw/zinc/40/38/21/555403821.db2.gz NXYADJMTIIHYSA-JOCHJYFZSA-N -2 3 474.314 5.287 50 0 JKAAHL O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@H]2c2ccc(Br)cc2)cc1 ZINC000009679098 555403823 /nfs/dbraw/zinc/40/38/23/555403823.db2.gz NXYADJMTIIHYSA-JOCHJYFZSA-N -2 3 474.314 5.287 50 0 JKAAHL O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@H]2c2cccc(Br)c2)cc1 ZINC000009679104 555404176 /nfs/dbraw/zinc/40/41/76/555404176.db2.gz RLZAHBVOLFWUOJ-JOCHJYFZSA-N -2 3 474.314 5.287 50 0 JKAAHL O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@H]2c2cccc(Br)c2)cc1 ZINC000009679104 555404177 /nfs/dbraw/zinc/40/41/77/555404177.db2.gz RLZAHBVOLFWUOJ-JOCHJYFZSA-N -2 3 474.314 5.287 50 0 JKAAHL O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@@H]2c2cccc(Br)c2)cc1 ZINC000009679105 555404400 /nfs/dbraw/zinc/40/44/00/555404400.db2.gz RLZAHBVOLFWUOJ-QFIPXVFZSA-N -2 3 474.314 5.287 50 0 JKAAHL O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@@H]2c2cccc(Br)c2)cc1 ZINC000009679105 555404402 /nfs/dbraw/zinc/40/44/02/555404402.db2.gz RLZAHBVOLFWUOJ-QFIPXVFZSA-N -2 3 474.314 5.287 50 0 JKAAHL Cc1cccc(S(=O)(=O)[N-]c2ccc(N(Cc3ccccc3)Cc3ccccc3)c(C(=O)[O-])c2)c1 ZINC000032962087 569602880 /nfs/dbraw/zinc/60/28/80/569602880.db2.gz QEALHRXQUDECFG-UHFFFAOYSA-N -2 3 486.593 5.701 50 0 JKAAHL Cc1ccccc1S(=O)(=O)[N-]c1ccc(N(Cc2ccccc2)Cc2ccccc2)c(C(=O)[O-])c1 ZINC000032962086 569602900 /nfs/dbraw/zinc/60/29/00/569602900.db2.gz IUEANXVQLWCTNV-UHFFFAOYSA-N -2 3 486.593 5.701 50 0 JKAAHL CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)cc1 ZINC000032962042 569602923 /nfs/dbraw/zinc/60/29/23/569602923.db2.gz KNPPARLWYKGAFQ-UHFFFAOYSA-N -2 3 492.641 5.768 50 0 JKAAHL CCCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])cc1 ZINC000033007432 569615402 /nfs/dbraw/zinc/61/54/02/569615402.db2.gz RUMOPJNBQZQUBW-UHFFFAOYSA-N -2 3 492.641 5.597 50 0 JKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])c(C)c1 ZINC000033007259 569615449 /nfs/dbraw/zinc/61/54/49/569615449.db2.gz CCSCDNZBWXWJEZ-UHFFFAOYSA-N -2 3 478.614 5.262 50 0 JKAAHL COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114820 569733906 /nfs/dbraw/zinc/73/39/06/569733906.db2.gz PHZJOEYAYQOVOI-HXUWFJFHSA-N -2 3 474.509 5.353 50 0 biogenic JKAAHL COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096115159 569734219 /nfs/dbraw/zinc/73/42/19/569734219.db2.gz BTPYOHFZTIODJL-JOCHJYFZSA-N -2 3 474.509 5.353 50 0 biogenic JKAAHL COC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096115160 569734323 /nfs/dbraw/zinc/73/43/23/569734323.db2.gz BTPYOHFZTIODJL-QFIPXVFZSA-N -2 3 474.509 5.353 50 0 biogenic JKAAHL COC(=O)C[C@@H](c1ccc(OC)c2ccccc21)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096116352 569735353 /nfs/dbraw/zinc/73/53/53/569735353.db2.gz JNOXWRXGIWZDCM-QHCPKHFHSA-N -2 3 496.515 5.728 50 0 biogenic JKAAHL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cc(Cl)ccc1[O-] ZINC000100165106 569754539 /nfs/dbraw/zinc/75/45/39/569754539.db2.gz QALCTWJKOQERMK-UHFFFAOYSA-N -3 3 486.959 5.625 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccccc3OCC)C2)c(=O)[n-]c1=S ZINC000101494670 569799891 /nfs/dbraw/zinc/79/98/91/569799891.db2.gz ZHMFZOBIERSYFX-NRFANRHFSA-N -2 3 481.643 6.168 50 0 JKAAHL CCN(CC)c1ccc([C@@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)cc1 ZINC000101494746 569800096 /nfs/dbraw/zinc/80/00/96/569800096.db2.gz CNXYDAYSUUFJSP-FQEVSTJZSA-N -2 3 466.632 5.353 50 0 JKAAHL CCN(CC)c1ccc([C@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)cc1 ZINC000101494748 569800172 /nfs/dbraw/zinc/80/01/72/569800172.db2.gz CNXYDAYSUUFJSP-HXUWFJFHSA-N -2 3 466.632 5.353 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(O)c(OC)c3)C2)c(=O)[n-]c1=S ZINC000101495299 569800280 /nfs/dbraw/zinc/80/02/80/569800280.db2.gz ASRHSALUORRANN-HXUWFJFHSA-N -2 3 483.615 5.484 50 0 JKAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000102553043 569814214 /nfs/dbraw/zinc/81/42/14/569814214.db2.gz VURMXIKCTUTWBL-FPOVZHCZSA-N -2 3 489.359 5.412 50 0 JKAAHL O=C([N-]N=c1nc(-c2ccccc2)c2cc(Br)ccc2[n-]1)c1ccc(Cl)c(Cl)c1 ZINC000170615645 569872954 /nfs/dbraw/zinc/87/29/54/569872954.db2.gz JHQIZUDRLGFTDU-UHFFFAOYSA-N -2 3 488.172 6.123 50 0 JKAAHL Cc1cccc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000001054112 194010988 /nfs/dbraw/zinc/01/09/88/194010988.db2.gz HXRAUTJDTQBKEO-UHFFFAOYSA-N -2 3 466.584 5.058 50 0 JKAAHL Cc1ccc(S(=O)(=O)[N-]c2cccc3c([N-]S(=O)(=O)c4ccc(C)cc4)cccc23)cc1 ZINC000001727947 194132111 /nfs/dbraw/zinc/13/21/11/194132111.db2.gz MIVPUXMNDCDKFL-UHFFFAOYSA-N -2 3 466.584 5.058 50 0 JKAAHL Cc1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000012604600 195049588 /nfs/dbraw/zinc/04/95/88/195049588.db2.gz FQJAHQWHNVLUBR-UHFFFAOYSA-N -2 3 489.377 5.043 50 0 JKAAHL C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c([O-])c2C(=O)O1)[C@@H](c1ccc(C(=O)[O-])cc1)CC(=O)O3 ZINC000085877584 526237550 /nfs/dbraw/zinc/23/75/50/526237550.db2.gz PXLRZTWYETUUBN-OPRQZIHKSA-N -2 3 492.524 5.013 50 0 JKAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2)ccc1N(Cc1ccccc1)Cc1ccccc1 ZINC000033253483 526354262 /nfs/dbraw/zinc/35/42/62/526354262.db2.gz NDFRITSRIWYSSY-UHFFFAOYSA-N -2 3 472.566 5.392 50 0 JKAAHL O=S(=O)([N-]c1ccc(CCc2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1 ZINC000000696123 553760148 /nfs/dbraw/zinc/76/01/48/553760148.db2.gz BKRBKWNVNSVCMA-UHFFFAOYSA-N -2 3 492.622 5.073 50 0 JKAAHL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1 ZINC000000809201 553785060 /nfs/dbraw/zinc/78/50/60/553785060.db2.gz UDAVJHQMROFWRQ-LFVJCYFKSA-N -2 3 474.586 5.131 50 0 JKAAHL Cc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc(C(C)C)cc3)ccc2Cl)c(C)c1 ZINC000013138069 555334699 /nfs/dbraw/zinc/33/46/99/555334699.db2.gz GTZSFLQBSOHOGJ-UHFFFAOYSA-N -2 3 493.050 5.682 50 0 JKAAHL O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009679099 555403902 /nfs/dbraw/zinc/40/39/02/555403902.db2.gz NXYADJMTIIHYSA-QFIPXVFZSA-N -2 3 474.314 5.287 50 0 JKAAHL O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009679099 555403904 /nfs/dbraw/zinc/40/39/04/555403904.db2.gz NXYADJMTIIHYSA-QFIPXVFZSA-N -2 3 474.314 5.287 50 0 JKAAHL [O-]c1c(C(c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2[O-])cc(Cl)c2cccnc12 ZINC000012040361 555892936 /nfs/dbraw/zinc/89/29/36/555892936.db2.gz OFMDXLRRSCLPJE-UHFFFAOYSA-N -2 3 481.766 7.335 50 0 JKAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cc(Cl)ccc1OCc1cccc(Cl)c1 ZINC000019823857 556394859 /nfs/dbraw/zinc/39/48/59/556394859.db2.gz OSVYJYYXXDXOCZ-UHFFFAOYSA-N -2 3 459.333 5.227 50 0 JKAAHL CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)[O-] ZINC000032962032 569602692 /nfs/dbraw/zinc/60/26/92/569602692.db2.gz IMPPAYPCLVLGIP-UHFFFAOYSA-N -2 3 464.587 5.091 50 0 JKAAHL CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(CC(C)C)cc2)cc1C(=O)[O-] ZINC000032962033 569602748 /nfs/dbraw/zinc/60/27/48/569602748.db2.gz QLRRNJJKJOOXIF-UHFFFAOYSA-N -2 3 466.603 5.411 50 0 JKAAHL CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1C(=O)[O-] ZINC000032962028 569602760 /nfs/dbraw/zinc/60/27/60/569602760.db2.gz XZZRJHNMYQJBEZ-UHFFFAOYSA-N -2 3 492.641 6.260 50 0 JKAAHL Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)[O-])c1 ZINC000032962044 569602892 /nfs/dbraw/zinc/60/28/92/569602892.db2.gz VGDDOQLKXXESJM-UHFFFAOYSA-N -2 3 499.032 5.607 50 0 JKAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)ccc1N1CCCCCC1 ZINC000032962100 569602910 /nfs/dbraw/zinc/60/29/10/569602910.db2.gz WUCHGRFILBSOTG-UHFFFAOYSA-N -2 3 456.608 5.614 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cc(F)ccc2C)cc1C(=O)[O-] ZINC000032962160 569603013 /nfs/dbraw/zinc/60/30/13/569603013.db2.gz CHOXIGBWVBYHCH-UHFFFAOYSA-N -2 3 470.566 5.440 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cc1C(=O)[O-] ZINC000032962162 569603015 /nfs/dbraw/zinc/60/30/15/569603015.db2.gz DPXIMXUUFBEEBP-UHFFFAOYSA-N -2 3 480.630 5.918 50 0 JKAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CC=C(c4ccccc4C)CC3)c(C(=O)[O-])c2)cc1 ZINC000032962271 569603071 /nfs/dbraw/zinc/60/30/71/569603071.db2.gz HXYBYGLUZPVFLR-UHFFFAOYSA-N -2 3 476.598 5.350 50 0 JKAAHL COC(=O)C[C@@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096116166 569735014 /nfs/dbraw/zinc/73/50/14/569735014.db2.gz GDGIOGZCVXGDEB-QFIPXVFZSA-N -2 3 458.510 5.690 50 0 biogenic JKAAHL COC(=O)C[C@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096116165 569735056 /nfs/dbraw/zinc/73/50/56/569735056.db2.gz GDGIOGZCVXGDEB-JOCHJYFZSA-N -2 3 458.510 5.690 50 0 biogenic JKAAHL COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096116334 569735243 /nfs/dbraw/zinc/73/52/43/569735243.db2.gz NPFRSGNCODURBB-LJQANCHMSA-N -2 3 482.435 5.168 50 0 biogenic JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3cccc(O)c3)C2)c(=O)[n-]c1=S ZINC000101494897 569799966 /nfs/dbraw/zinc/79/99/66/569799966.db2.gz SYHDNBWWCWWEDQ-LJQANCHMSA-N -2 3 453.589 5.475 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)c(=O)[n-]c1=S ZINC000101495415 569800351 /nfs/dbraw/zinc/80/03/51/569800351.db2.gz GMOITWMBYZRVKJ-IBGZPJMESA-N -2 3 472.035 6.423 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(O)c3)C2)c(=O)[n-]c1=S ZINC000101495527 569800614 /nfs/dbraw/zinc/80/06/14/569800614.db2.gz OGXAMUPSHFMROQ-FQEVSTJZSA-N -2 3 483.615 5.484 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3cccc4ccccc43)C2)c(=O)[n-]c1=S ZINC000101495608 569800696 /nfs/dbraw/zinc/80/06/96/569800696.db2.gz DKNROGUCGISUGP-HSZRJFAPSA-N -2 3 487.650 6.923 50 0 JKAAHL COc1ccccc1[C@@H](CC(=O)N1CCCCC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000253413235 570098236 /nfs/dbraw/zinc/09/82/36/570098236.db2.gz UERLFXSLDYZDOE-OAQYLSRUSA-N -2 3 499.563 5.414 50 0 biogenic JKAAHL O=P([O-])([O-])[C@@H](NCCc1cccc(F)c1)c1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000328593240 570179029 /nfs/dbraw/zinc/17/90/29/570179029.db2.gz WDJPLTCDNFVQOH-JOCHJYFZSA-N -2 3 467.836 5.206 50 0 JKAAHL O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000001072832 194016450 /nfs/dbraw/zinc/01/64/50/194016450.db2.gz SENJFDHSYTUVHS-UHFFFAOYSA-N -2 3 472.975 5.095 50 0 JKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)cc1Cl ZINC000001072863 194016607 /nfs/dbraw/zinc/01/66/07/194016607.db2.gz HURJPQIBIRTXDI-UHFFFAOYSA-N -2 3 487.002 5.403 50 0 JKAAHL O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000001119565 194032670 /nfs/dbraw/zinc/03/26/70/194032670.db2.gz XRDYYYOOSUERRE-UHFFFAOYSA-N -2 3 491.805 5.248 50 0 JKAAHL CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)cc1 ZINC000033253468 519443119 /nfs/dbraw/zinc/44/31/19/519443119.db2.gz CBDJMNATOIDYMA-UHFFFAOYSA-N -2 3 452.576 5.021 50 0 JKAAHL CC(C)CN(CC(C)C)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1C(=O)[O-] ZINC000033253580 519713659 /nfs/dbraw/zinc/71/36/59/519713659.db2.gz OEKPXAULXQPFRD-UHFFFAOYSA-N -2 3 483.428 5.067 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1C(=O)[O-] ZINC000033253624 520543434 /nfs/dbraw/zinc/54/34/34/520543434.db2.gz SHZDTVCFFBPUTH-UHFFFAOYSA-N -2 3 456.539 5.131 50 0 JKAAHL CC1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C4CCCCC4)cc3)cc2C(=O)[O-])CC1 ZINC000033253432 521043652 /nfs/dbraw/zinc/04/36/52/521043652.db2.gz CSKGXKOMEWOHOZ-UHFFFAOYSA-N -2 3 456.608 5.470 50 0 JKAAHL CCc1ccc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)[N-]c2ccc(CC)cc2)cc1 ZINC000000678045 553751398 /nfs/dbraw/zinc/75/13/98/553751398.db2.gz BWTACHBJGDBTAM-UHFFFAOYSA-N -2 3 494.638 5.566 50 0 JKAAHL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000000809204 553785034 /nfs/dbraw/zinc/78/50/34/553785034.db2.gz RTDGYQKLIVXIPH-LFVJCYFKSA-N -2 3 474.586 5.131 50 0 JKAAHL CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)cc1 ZINC000002871803 554396250 /nfs/dbraw/zinc/39/62/50/554396250.db2.gz FBJXYPNGKFGRRS-UHFFFAOYSA-N -2 3 484.624 5.163 50 0 JKAAHL O=C([N-]C1CCCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]C1CCCCCCC1 ZINC000006073441 554501259 /nfs/dbraw/zinc/50/12/59/554501259.db2.gz VIOATEVOXFQIEU-UHFFFAOYSA-N -2 3 458.487 5.351 50 0 JKAAHL Cc1c2nc([N-]C([N-]C(=O)CCc3ccccc3)(C(F)(F)F)C(F)(F)F)sc2ccc1Cl ZINC000008445404 554594663 /nfs/dbraw/zinc/59/46/63/554594663.db2.gz VNTGXMKVXKRIHH-UHFFFAOYSA-N -2 3 495.876 6.240 50 0 JKAAHL CCOC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccccc1C ZINC000009273034 555045151 /nfs/dbraw/zinc/04/51/51/555045151.db2.gz MBOCOASEBVLZRP-UHFFFAOYSA-N -2 3 496.614 5.338 50 0 JKAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccc(OCc2ccc(Cl)c(Cl)c2)c1 ZINC000020033494 555608750 /nfs/dbraw/zinc/60/87/50/555608750.db2.gz WVFMBFXAKDQVMF-UHFFFAOYSA-N -2 3 459.333 5.227 50 0 JKAAHL CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(Cl)c3)cc2)cc1 ZINC000014223930 555734738 /nfs/dbraw/zinc/73/47/38/555734738.db2.gz CGXVDXAIWHZQTP-UHFFFAOYSA-N -2 3 499.441 5.718 50 0 JKAAHL CCOC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1cccc(C)c1 ZINC000016778341 556158807 /nfs/dbraw/zinc/15/88/07/556158807.db2.gz MZAYREAVRZNSEV-UHFFFAOYSA-N -2 3 496.614 5.338 50 0 JKAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)c1 ZINC000032962038 569602619 /nfs/dbraw/zinc/60/26/19/569602619.db2.gz YMCSFTNZOYJHDS-UHFFFAOYSA-N -2 3 478.614 5.262 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)[O-] ZINC000032962153 569602811 /nfs/dbraw/zinc/60/28/11/569602811.db2.gz NZPOYZOCFNNISQ-UHFFFAOYSA-N -2 3 492.641 5.871 50 0 JKAAHL CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c2)cc1 ZINC000032962138 569602854 /nfs/dbraw/zinc/60/28/54/569602854.db2.gz SVZORCIDQWLXHX-UHFFFAOYSA-N -2 3 460.640 5.503 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(C)c(C)c2)cc1C(=O)[O-] ZINC000032962155 569603057 /nfs/dbraw/zinc/60/30/57/569603057.db2.gz HCHMKFMRBDOIKP-UHFFFAOYSA-N -2 3 466.603 5.609 50 0 JKAAHL O=C([O-])c1cc(N2CCC(Cc3ccccc3)CC2)ccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000033007191 569615375 /nfs/dbraw/zinc/61/53/75/569615375.db2.gz APEMXQQNADARMD-UHFFFAOYSA-N -2 3 485.005 5.298 50 0 JKAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])c1 ZINC000033007227 569615484 /nfs/dbraw/zinc/61/54/84/569615484.db2.gz GNMZNFXZBPKOBA-UHFFFAOYSA-N -2 3 478.614 5.262 50 0 JKAAHL O=c1[n-]c([O-])c(C2=Nc3ccccc3N[C@@H](c3ccc(-c4cccc(C(F)(F)F)c4)o3)C2)c(=O)s1 ZINC000035622409 569705643 /nfs/dbraw/zinc/70/56/43/569705643.db2.gz RTQDQQBPTMNTMW-MRXNPFEDSA-N -2 3 499.470 5.459 50 0 JKAAHL COC(=O)C[C@@H](c1ccc(Br)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096113724 569732977 /nfs/dbraw/zinc/73/29/77/569732977.db2.gz AEKRXLDADGKGAT-KRWDZBQOSA-N -2 3 495.325 5.329 50 0 biogenic JKAAHL COC(=O)C[C@H](c1cccc2ccccc21)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096116263 569735219 /nfs/dbraw/zinc/73/52/19/569735219.db2.gz TTXPXVQSVVYHIM-HSZRJFAPSA-N -2 3 466.489 5.719 50 0 biogenic JKAAHL COC(=O)C[C@@H](c1cccc2ccccc21)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096116262 569735290 /nfs/dbraw/zinc/73/52/90/569735290.db2.gz TTXPXVQSVVYHIM-QHCPKHFHSA-N -2 3 466.489 5.719 50 0 biogenic JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(OC)c3)C2)c(=O)[n-]c1=S ZINC000101767090 569804943 /nfs/dbraw/zinc/80/49/43/569804943.db2.gz GBFDEFSCHARRBH-NRFANRHFSA-N -2 3 497.642 5.787 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(O)cc3)C2)c(=O)[n-]c1=S ZINC000101767166 569805056 /nfs/dbraw/zinc/80/50/56/569805056.db2.gz SSSBEDKYTOEETK-LJQANCHMSA-N -2 3 453.589 5.475 50 0 JKAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000102553049 569814212 /nfs/dbraw/zinc/81/42/12/569814212.db2.gz VURMXIKCTUTWBL-CTNGQTDRSA-N -2 3 489.359 5.412 50 0 JKAAHL CCCCCCc1cc2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=N[O-])oc2cc1[O-] ZINC000252640425 570090315 /nfs/dbraw/zinc/09/03/15/570090315.db2.gz YTNZKVBFFDIPHI-UHFFFAOYSA-N -2 3 454.979 6.995 50 0 JKAAHL O=S(=O)([N-]c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1 ZINC000001113176 194028415 /nfs/dbraw/zinc/02/84/15/194028415.db2.gz CLDGFLIVALWTKH-UHFFFAOYSA-N -2 3 480.567 5.081 50 0 JKAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000001253143 194080178 /nfs/dbraw/zinc/08/01/78/194080178.db2.gz YANXGDSJQLHHIR-UHFFFAOYSA-N -2 3 489.359 5.235 50 0 JKAAHL Cc1ccccc1[N-]S(=O)(=O)c1cccc2c1cccc2S(=O)(=O)[N-]c1ccccc1C ZINC000002978820 194192469 /nfs/dbraw/zinc/19/24/69/194192469.db2.gz DAUBGSAADHJDRX-UHFFFAOYSA-N -2 3 466.584 5.058 50 0 JKAAHL O=C(Nc1ccccc1[O-])C1CCN(Cc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[n-]2)CC1 ZINC000012846971 195152694 /nfs/dbraw/zinc/15/26/94/195152694.db2.gz GZBPIGFJPADJOI-UHFFFAOYSA-N -2 3 495.004 5.274 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(OCC)cc2)cc1C(=O)[O-] ZINC000033253626 520543490 /nfs/dbraw/zinc/54/34/90/520543490.db2.gz BXFFVARDRVQJMR-UHFFFAOYSA-N -2 3 482.602 5.391 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(OC)cc2)cc1C(=O)[O-] ZINC000033253619 520543757 /nfs/dbraw/zinc/54/37/57/520543757.db2.gz HMAQDYYPNJRIKQ-UHFFFAOYSA-N -2 3 468.575 5.001 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccccc2C)cc1C(=O)[O-] ZINC000033253625 520544201 /nfs/dbraw/zinc/54/42/01/520544201.db2.gz JYXZNYCXWPZTJP-UHFFFAOYSA-N -2 3 452.576 5.301 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cccc(C)c2)cc1C(=O)[O-] ZINC000033253629 520544658 /nfs/dbraw/zinc/54/46/58/520544658.db2.gz VQVDRCBBOBNTDJ-UHFFFAOYSA-N -2 3 452.576 5.301 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1C(=O)[O-] ZINC000033253618 520545494 /nfs/dbraw/zinc/54/54/94/520545494.db2.gz IHBWLJXSELZZGP-UHFFFAOYSA-N -2 3 456.539 5.131 50 0 JKAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253345 521209499 /nfs/dbraw/zinc/20/94/99/521209499.db2.gz GTGPPWMNNOGTBZ-UHFFFAOYSA-N -2 3 494.613 5.043 50 0 JKAAHL CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cccc(Cl)c2C)cc1C(=O)[O-] ZINC000033253335 521375841 /nfs/dbraw/zinc/37/58/41/521375841.db2.gz PPRYCSGZZHIFRQ-UHFFFAOYSA-N -2 3 458.967 5.174 50 0 JKAAHL CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1C(=O)[O-] ZINC000033253321 521376094 /nfs/dbraw/zinc/37/60/94/521376094.db2.gz WNRGPIRIMOYCGC-UHFFFAOYSA-N -2 3 452.576 5.336 50 0 JKAAHL O=S(=O)([N-]c1ccccc1)c1ccc2oc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3c2c1 ZINC000004149929 527252817 /nfs/dbraw/zinc/25/28/17/527252817.db2.gz DRBNJVRYGUEKAH-UHFFFAOYSA-N -2 3 478.551 5.188 50 0 JKAAHL O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1)c1ccc(Cl)cc1 ZINC000000681190 553753872 /nfs/dbraw/zinc/75/38/72/553753872.db2.gz YGYIJNMQKCDGPN-UHFFFAOYSA-N -2 3 472.975 5.095 50 0 JKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 ZINC000000826905 553788602 /nfs/dbraw/zinc/78/86/02/553788602.db2.gz UDDJGFMRSTXTMK-UHFFFAOYSA-N -2 3 492.622 5.572 50 0 JKAAHL CCCCCCc1cc2cc(-c3nnc(-c4cc5ccccc5cc4[O-])o3)c(=O)oc2cc1[O-] ZINC000002270831 554126848 /nfs/dbraw/zinc/12/68/48/554126848.db2.gz RKHVJECVIDNVAD-UHFFFAOYSA-N -2 3 456.498 6.197 50 0 JKAAHL [O-]c1c(Br)cc2c(c1-c1c([O-])c(Br)cc3c1CCCC3)CCCC2 ZINC000002506811 554230682 /nfs/dbraw/zinc/23/06/82/554230682.db2.gz WDRTXCNGVVLRSZ-UHFFFAOYSA-N -2 3 452.186 6.047 50 0 JKAAHL Cc1ccc(S(=O)(=O)[N-]c2cccc3cccc([N-]S(=O)(=O)c4ccc(C)cc4)c32)cc1 ZINC000003198432 554429961 /nfs/dbraw/zinc/42/99/61/554429961.db2.gz OZPWPUGYKKEOEE-UHFFFAOYSA-N -2 3 466.584 5.058 50 0 JKAAHL Cc1cc([O-])c(C2=Nc3ccccc3S[C@@H](c3cc(Br)ccc3[O-])C2)c(=O)o1 ZINC000008740155 554642028 /nfs/dbraw/zinc/64/20/28/554642028.db2.gz DIKZVSNKAWTORI-LJQANCHMSA-N -2 3 458.333 5.480 50 0 biogenic JKAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)n(Cc2ccccc2Cl)c2ccccc21)c1c(C)[n-][nH]c1=O ZINC000009096155 554894653 /nfs/dbraw/zinc/89/46/53/554894653.db2.gz CEFGNCCVZWEOHG-UHFFFAOYSA-N -2 3 461.953 5.306 50 0 JKAAHL O=S(=O)([N-]c1ccccc1Cl)c1cccc([N-]S(=O)(=O)c2cccc(Cl)c2Cl)c1 ZINC000009493507 555275760 /nfs/dbraw/zinc/27/57/60/555275760.db2.gz QPJDVOBIXAPILT-UHFFFAOYSA-N -2 3 491.805 5.248 50 0 JKAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000019842941 555509508 /nfs/dbraw/zinc/50/95/08/555509508.db2.gz ZFRLCASTHKHIHT-UHFFFAOYSA-N -2 3 489.359 5.235 50 0 JKAAHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1cccc2ccccc21 ZINC000019881909 555527003 /nfs/dbraw/zinc/52/70/03/555527003.db2.gz PWLBDSVINDQDQQ-UHFFFAOYSA-N -2 3 484.556 5.472 50 0 JKAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000020131479 555656458 /nfs/dbraw/zinc/65/64/58/555656458.db2.gz DISFAFCBIWDRFD-UHFFFAOYSA-N -2 3 459.333 5.227 50 0 JKAAHL O=S(=O)([N-]c1cccc(Cl)c1)c1cccc([N-]S(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000012546669 556022929 /nfs/dbraw/zinc/02/29/29/556022929.db2.gz UJXPQGZWUGJUQS-UHFFFAOYSA-N -2 3 472.975 5.095 50 0 JKAAHL Cc1cc([O-])c(C2=Nc3ccccc3S[C@H](c3cc(Br)ccc3[O-])C2)c(=O)o1 ZINC000012656812 556099365 /nfs/dbraw/zinc/09/93/65/556099365.db2.gz DIKZVSNKAWTORI-IBGZPJMESA-N -2 3 458.333 5.480 50 0 biogenic JKAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000019823855 556394715 /nfs/dbraw/zinc/39/47/15/556394715.db2.gz SGQWLYBDZRLXAB-UHFFFAOYSA-N -2 3 474.948 5.314 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1C(=O)[O-] ZINC000032962154 569602986 /nfs/dbraw/zinc/60/29/86/569602986.db2.gz LYBSYMOXDATHAW-UHFFFAOYSA-N -2 3 466.603 5.609 50 0 JKAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cc(C)cc(C)c2)cc1C(=O)[O-] ZINC000032962165 569603023 /nfs/dbraw/zinc/60/30/23/569603023.db2.gz RAKSOBNRKAKWOI-UHFFFAOYSA-N -2 3 466.603 5.609 50 0 JKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])cc1C ZINC000033007277 569615409 /nfs/dbraw/zinc/61/54/09/569615409.db2.gz MAEWIEPVUDHJMY-UHFFFAOYSA-N -2 3 478.614 5.262 50 0 JKAAHL COC(=O)C[C@@H](c1ccc(SC)cc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096114370 569733388 /nfs/dbraw/zinc/73/33/88/569733388.db2.gz CJLAJKFBCNUJNU-FQEVSTJZSA-N -2 3 462.523 5.288 50 0 biogenic JKAAHL COC(=O)C[C@H](c1ccc(OCC(C)C)cc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096114766 569733918 /nfs/dbraw/zinc/73/39/18/569733918.db2.gz SVQMNDKDWKIRAF-HSZRJFAPSA-N -2 3 488.536 5.601 50 0 biogenic JKAAHL COC(=O)C[C@@H](c1ccccc1OC(C)C)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096115842 569734850 /nfs/dbraw/zinc/73/48/50/569734850.db2.gz UVZCHSQSRRTUPA-NRFANRHFSA-N -2 3 474.509 5.353 50 0 biogenic JKAAHL COC(=O)C[C@@H](c1ccc(C(C)C)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116035 569735116 /nfs/dbraw/zinc/73/51/16/569735116.db2.gz RBDXOBILZBRSAO-FQEVSTJZSA-N -2 3 458.510 5.690 50 0 biogenic JKAAHL COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096116333 569735250 /nfs/dbraw/zinc/73/52/50/569735250.db2.gz NPFRSGNCODURBB-IBGZPJMESA-N -2 3 482.435 5.168 50 0 biogenic JKAAHL O=C1[N-]C(=S)SC1=Cc1cc(Cc2ccc(O)c(C=C3SC(=S)[N-]C3=O)c2)ccc1O ZINC000096592287 569742079 /nfs/dbraw/zinc/74/20/79/569742079.db2.gz POLIJLORZAYUIL-JCDHFMOQSA-N -2 3 486.621 5.347 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(O)c(OC)c3)C2)c(=O)[n-]c1=S ZINC000101495296 569800378 /nfs/dbraw/zinc/80/03/78/569800378.db2.gz ASRHSALUORRANN-FQEVSTJZSA-N -2 3 483.615 5.484 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[n-]c1=S ZINC000101495470 569800471 /nfs/dbraw/zinc/80/04/71/569800471.db2.gz JMGPOMKVNAUASZ-HXUWFJFHSA-N -2 3 481.599 5.498 50 0 JKAAHL CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccccc3OC)C2)c(=O)[n-]c1=S ZINC000101495665 569800651 /nfs/dbraw/zinc/80/06/51/569800651.db2.gz QZFLKVJJMVSHTF-FQEVSTJZSA-N -2 3 467.616 5.778 50 0 JKAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000102553046 569814205 /nfs/dbraw/zinc/81/42/05/569814205.db2.gz VURMXIKCTUTWBL-PZJWPPBQSA-N -2 3 489.359 5.412 50 0 JKAAHL O=C(C[C@H](c1cccc(O)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253408211 570097376 /nfs/dbraw/zinc/09/73/76/570097376.db2.gz KMZGWHAQIXJEAF-OAQYLSRUSA-N -2 3 485.536 5.111 50 0 biogenic JKAAHL