smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCOC(=S)[N-]C[C@@H]1CCS(=O)(=O)C1 ZINC000059568487 399110577 /nfs/dbraw/zinc/11/05/77/399110577.db2.gz HLBZHXWIQNADSX-ZDUSSCGKSA-N -1 3 321.508 2.673 10 30 DFEEHM COc1ccccc1C(=O)NC(=S)[N-]c1ccccc1C#N ZINC000006298324 181327131 /nfs/dbraw/zinc/32/71/31/181327131.db2.gz WJTYAJJXHSVZHF-UHFFFAOYSA-N -1 3 311.366 2.694 10 30 DFEEHM CCCCCCCC[N-]S(=O)(=O)c1cncc([N+](=O)[O-])c1 ZINC000043664510 183377471 /nfs/dbraw/zinc/37/74/71/183377471.db2.gz BTIRTQQAHQSVLF-UHFFFAOYSA-N -1 3 315.395 2.629 10 30 DFEEHM N#Cc1ccccc1CS(=O)(=O)[N-]c1c(F)cccc1F ZINC000020360621 182211063 /nfs/dbraw/zinc/21/10/63/182211063.db2.gz ZXKIRRGDQMSUKP-UHFFFAOYSA-N -1 3 308.309 2.778 10 30 DFEEHM COc1ccc2ncc(C(=O)Nc3ccccc3C#N)c([O-])c2c1 ZINC000039962770 183025233 /nfs/dbraw/zinc/02/52/33/183025233.db2.gz ROFHNRDHLVFDIX-UHFFFAOYSA-N -1 3 319.320 2.661 10 30 DFEEHM O=C1COCCN1c1ccc(/N=C/c2cc(F)ccc2[O-])cc1 ZINC000584661074 337378324 /nfs/dbraw/zinc/37/83/24/337378324.db2.gz JWXYTIYIIQJOJB-VXLYETTFSA-N -1 3 314.316 2.645 10 30 DFEEHM CCCCCCCCCOC(=S)[N-][C@@H]1CCS(=O)(=O)C1 ZINC000059568745 399110989 /nfs/dbraw/zinc/11/09/89/399110989.db2.gz ZEDQNOYFSQYQEB-CYBMUJFWSA-N -1 3 321.508 2.815 10 30 DFEEHM COc1ccc2ncc(C(=O)Nc3ccc(C#N)cc3)c([O-])c2c1 ZINC000039962787 183024880 /nfs/dbraw/zinc/02/48/80/183024880.db2.gz QMXBJMATTKTLQD-UHFFFAOYSA-N -1 3 319.320 2.661 10 30 DFEEHM CCS(=O)(=O)c1ccc(-c2cc([O-])ccc2F)c(C#N)c1 ZINC000149944407 398919544 /nfs/dbraw/zinc/91/95/44/398919544.db2.gz ONNJYGXSAIFMAY-UHFFFAOYSA-N -1 3 305.330 2.864 10 30 DFEEHM CCCCCCCCOC(=S)[N-]C[C@H]1CCS(=O)(=O)C1 ZINC000059568488 399111006 /nfs/dbraw/zinc/11/10/06/399111006.db2.gz HLBZHXWIQNADSX-CYBMUJFWSA-N -1 3 321.508 2.673 10 30 DFEEHM N#CC1(CS(=O)(=O)[N-][C@@H]2COc3ccccc32)CCCCC1 ZINC000329653279 336028717 /nfs/dbraw/zinc/02/87/17/336028717.db2.gz LDUQGINWHOVHRU-CQSZACIVSA-N -1 3 320.414 2.514 10 30 DFEEHM Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccccn3)S2)c([O-])c1 ZINC000016904630 182063802 /nfs/dbraw/zinc/06/38/02/182063802.db2.gz YTTUQSPLUITUQK-ZROIWOOFSA-N -1 3 311.366 2.987 10 30 DFEEHM COc1cccc2c([O-])c(C(=O)Nc3ccccc3C#N)cnc12 ZINC000039962861 183025220 /nfs/dbraw/zinc/02/52/20/183025220.db2.gz LAJPHYKACYHKAN-UHFFFAOYSA-N -1 3 319.320 2.661 10 30 DFEEHM C=CCNc1nc(Cl)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000004684934 257265733 /nfs/dbraw/zinc/26/57/33/257265733.db2.gz RBJREGWBPSYFPI-UHFFFAOYSA-N -1 3 306.713 2.775 10 30 DFEEHM NC(=O)N([O-])CC#Cc1ccc(Cc2ccc(F)cc2)s1 ZINC000013744389 425760459 /nfs/dbraw/zinc/76/04/59/425760459.db2.gz NITPXQZARBUPNY-UHFFFAOYSA-N -1 3 304.346 2.599 10 30 DFEEHM Cc1cc(C)c(S(=O)(=O)NN=Cc2ccccc2[O-])c(C)c1 ZINC000254349931 427219087 /nfs/dbraw/zinc/21/90/87/427219087.db2.gz HEFRIWDMNXRZLJ-UHFFFAOYSA-N -1 3 318.398 2.630 10 30 DFEEHM O=C(CCCC1CCN(C(=O)Nc2ccccc2)CC1)N[O-] ZINC000071330728 398612049 /nfs/dbraw/zinc/61/20/49/398612049.db2.gz HUMIXIBITBNDHE-UHFFFAOYSA-N -1 3 305.378 2.606 10 30 DFEEHM N#Cc1ccccc1CS(=O)(=O)[N-]c1ccc(F)cc1F ZINC000020557183 182231471 /nfs/dbraw/zinc/23/14/71/182231471.db2.gz FSKBUBYMDSVLRD-UHFFFAOYSA-N -1 3 308.309 2.778 10 30 DFEEHM Cc1ccc([N-]S(=O)(=O)Cc2ccc(C#N)cc2)c(F)c1 ZINC000020361702 182211844 /nfs/dbraw/zinc/21/18/44/182211844.db2.gz OORSXHMGMKGBTN-UHFFFAOYSA-N -1 3 304.346 2.948 10 30 DFEEHM N#Cc1ccc(NC(=O)c2cnc3c(F)cccc3c2[O-])cc1 ZINC000041055702 183160193 /nfs/dbraw/zinc/16/01/93/183160193.db2.gz WACMVTVZKXLWJF-UHFFFAOYSA-N -1 3 307.284 2.791 10 30 DFEEHM CCCc1ccc(S(=O)(=O)NN=Cc2ccccc2[O-])cc1 ZINC000254378550 427219051 /nfs/dbraw/zinc/21/90/51/427219051.db2.gz JYPVOSGEHXOJHG-UHFFFAOYSA-N -1 3 318.398 2.657 10 30 DFEEHM CC(C)(Oc1ccc(Br)cc1Cl)C(=O)N[O-] ZINC000226290845 277319817 /nfs/dbraw/zinc/31/98/17/277319817.db2.gz ZNGOVHMOBAZYEK-UHFFFAOYSA-N -1 3 308.559 2.765 10 30 DFEEHM O=c1oc(C#Cc2ccccc2)nc([O-])c1-c1ccccc1F ZINC000095835507 193448650 /nfs/dbraw/zinc/44/86/50/193448650.db2.gz SSSRCPYLUBSBPW-UHFFFAOYSA-N -1 3 307.280 2.946 10 30 DFEEHM Cc1nnc(Sc2ccc(/C(N)=N/[O-])cc2Cl)s1 ZINC000062795010 184253757 /nfs/dbraw/zinc/25/37/57/184253757.db2.gz AAYAYHPAPNRKQB-UHFFFAOYSA-N -1 3 300.796 2.746 10 30 DFEEHM O=C(/C=C/c1ccccc1)N1CCC(CCCC(=O)N[O-])CC1 ZINC000149216075 398917631 /nfs/dbraw/zinc/91/76/31/398917631.db2.gz NMRPXUUBSQRPAS-MDZDMXLPSA-N -1 3 316.401 2.614 10 30 DFEEHM CCCCCCCCOC(=S)[N-][C@]1(C)CCS(=O)(=O)C1 ZINC000059568480 399110746 /nfs/dbraw/zinc/11/07/46/399110746.db2.gz KQHUXQBIGYJTHF-CQSZACIVSA-N -1 3 321.508 2.815 10 30 DFEEHM O=C(CCC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)N[O-] ZINC000148635209 398915737 /nfs/dbraw/zinc/91/57/37/398915737.db2.gz GYFHLGAUKKFPQH-CYBMUJFWSA-N -1 3 305.378 2.606 10 30 DFEEHM Cc1ccc(/N=C2/NC(=O)/C(=C/c3cccnc3)S2)c([O-])c1 ZINC000016904632 182063971 /nfs/dbraw/zinc/06/39/71/182063971.db2.gz FNIVUHMTYQIUEH-ZSOIEALJSA-N -1 3 311.366 2.987 10 30 DFEEHM Cc1ccc([N-]S(=O)(=O)Cc2ccccc2C#N)c(F)c1 ZINC000020360624 182211184 /nfs/dbraw/zinc/21/11/84/182211184.db2.gz PJMYCPLSGTVCJA-UHFFFAOYSA-N -1 3 304.346 2.948 10 30 DFEEHM C=CCNc1ncnc([N-]c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-] ZINC000040598753 183108197 /nfs/dbraw/zinc/10/81/97/183108197.db2.gz NYFJVAFWUVAFPA-UHFFFAOYSA-N -1 3 316.277 2.635 10 30 DFEEHM C[C@@H](C#Cc1ccc(Oc2ccc(F)cc2)o1)N([O-])C(N)=O ZINC000000015683 425529819 /nfs/dbraw/zinc/52/98/19/425529819.db2.gz OLZHFFKRBCZHHT-JTQLQIEISA-N -1 3 304.277 2.721 10 30 DFEEHM Cc1nc(C2CC2)oc1C(=O)NCc1nnc(C(F)(F)F)[n-]1 ZINC000330102008 336113681 /nfs/dbraw/zinc/11/36/81/336113681.db2.gz FNTUTWKVODNYTJ-UHFFFAOYSA-N -1 3 315.255 2.502 10 30 DFEEHM Cc1nc(C2CC2)oc1C(=O)NCc1n[n-]c(C(F)(F)F)n1 ZINC000330102008 336113683 /nfs/dbraw/zinc/11/36/83/336113683.db2.gz FNTUTWKVODNYTJ-UHFFFAOYSA-N -1 3 315.255 2.502 10 30 DFEEHM Cc1nc(C2CC2)oc1C(=O)NCc1nc(C(F)(F)F)n[n-]1 ZINC000330102008 336113685 /nfs/dbraw/zinc/11/36/85/336113685.db2.gz FNTUTWKVODNYTJ-UHFFFAOYSA-N -1 3 315.255 2.502 10 30 DFEEHM CC1CCC(C#N)([N-]S(=O)(=O)c2ccc(F)cc2F)CC1 ZINC000040364576 398561161 /nfs/dbraw/zinc/56/11/61/398561161.db2.gz QWESLJJBSKALMU-UHFFFAOYSA-N -1 3 314.357 2.716 10 30 DFEEHM O=C(CCC[C@H]1CCCN(C(=O)Nc2ccccc2)C1)N[O-] ZINC000148635425 398915997 /nfs/dbraw/zinc/91/59/97/398915997.db2.gz GYFHLGAUKKFPQH-ZDUSSCGKSA-N -1 3 305.378 2.606 10 30 DFEEHM CCCCCCCCOC(=S)[N-][C@@]1(C)CCS(=O)(=O)C1 ZINC000059568481 399110923 /nfs/dbraw/zinc/11/09/23/399110923.db2.gz KQHUXQBIGYJTHF-AWEZNQCLSA-N -1 3 321.508 2.815 10 30 DFEEHM Cc1ccc(NC(=S)N/N=C/c2ccc(O)cc2[O-])cc1 ZINC000000502785 425565129 /nfs/dbraw/zinc/56/51/29/425565129.db2.gz RJCRXMXRITVERN-CXUHLZMHSA-N -1 3 301.371 2.727 10 30 DFEEHM Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccncc3)S2)c([O-])c1 ZINC000016904634 182063470 /nfs/dbraw/zinc/06/34/70/182063470.db2.gz BAACOWSNWBLXEJ-ZROIWOOFSA-N -1 3 311.366 2.987 10 30 DFEEHM O=c1c2c3c(sc2nc2n1CCCCC2)C(=N[O-])CCC3 ZINC000254441407 427221000 /nfs/dbraw/zinc/22/10/00/427221000.db2.gz OQJQNAOOXIYDPZ-UHFFFAOYSA-N -1 3 303.387 2.699 10 30 DFEEHM CCCCCCCCCOC(=S)[N-][C@H]1CCS(=O)(=O)C1 ZINC000059568746 399110222 /nfs/dbraw/zinc/11/02/22/399110222.db2.gz ZEDQNOYFSQYQEB-ZDUSSCGKSA-N -1 3 321.508 2.815 10 30 DFEEHM CCCCCCCCCOC(=S)[N-][C@H]1C=CS(=O)(=O)C1 ZINC000059568749 399110882 /nfs/dbraw/zinc/11/08/82/399110882.db2.gz AITATPNXYFCZDY-ZDUSSCGKSA-N -1 3 319.492 2.939 10 30 DFEEHM N#C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000040216549 183046377 /nfs/dbraw/zinc/04/63/77/183046377.db2.gz MHIDRHAJZSCHRC-AWEZNQCLSA-N -1 3 306.774 2.883 10 30 DFEEHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@H]2c2cccnc2)C1 ZINC000021147022 280892963 /nfs/dbraw/zinc/89/29/63/280892963.db2.gz OHVBHDVYANWVAU-ZDUSSCGKSA-N -1 3 311.345 2.687 10 30 DFEEHM N#CC1(CS(=O)(=O)[N-][C@H]2COc3ccccc32)CCCCC1 ZINC000329653278 336028637 /nfs/dbraw/zinc/02/86/37/336028637.db2.gz LDUQGINWHOVHRU-AWEZNQCLSA-N -1 3 320.414 2.514 10 30 DFEEHM Cc1ccc(F)c([N-]S(=O)(=O)Cc2ccc(C#N)cc2)c1 ZINC000020361703 182211890 /nfs/dbraw/zinc/21/18/90/182211890.db2.gz ZNMIRSYOCUJGDH-UHFFFAOYSA-N -1 3 304.346 2.948 10 30 DFEEHM Cn1cccc1/C=C1\S/C(=N\c2cccc([O-])c2)N(C)C1=O ZINC000016904589 182063647 /nfs/dbraw/zinc/06/36/47/182063647.db2.gz QPQNGUWPBJSWNR-IAENUNMASA-N -1 3 313.382 2.965 10 30 DFEEHM Cc1cc(C)c(OC(C)(C)C(=O)N[O-])c(Br)c1 ZINC000226290830 426617739 /nfs/dbraw/zinc/61/77/39/426617739.db2.gz NTAMTJWUCQBVHB-UHFFFAOYSA-N -1 3 302.168 2.729 10 30 DFEEHM COc1cc(C=NNc2cccc([N+](=O)[O-])c2)cc(OC)c1[O-] ZINC000004926107 181173537 /nfs/dbraw/zinc/17/35/37/181173537.db2.gz ZDABZUPKTBCALJ-CXUHLZMHSA-N -1 3 317.301 2.764 10 30 DFEEHM Cc1ccc(/N=C2/NC(=O)/C(=C/c3cccn3C)S2)c([O-])c1 ZINC000016904640 182063576 /nfs/dbraw/zinc/06/35/76/182063576.db2.gz YQDFIYVDQMNBJO-ZROIWOOFSA-N -1 3 313.382 2.931 10 30 DFEEHM N#C[C@@H]([N-]S(=O)(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000040216580 183046081 /nfs/dbraw/zinc/04/60/81/183046081.db2.gz RVRLBTHFSAOHNI-CQSZACIVSA-N -1 3 306.774 2.883 10 30 DFEEHM C[C@H](C#Cc1ccc(Oc2ccc(F)cc2)o1)N([O-])C(N)=O ZINC000000005333 425529641 /nfs/dbraw/zinc/52/96/41/425529641.db2.gz OLZHFFKRBCZHHT-SNVBAGLBSA-N -1 3 304.277 2.721 10 30 DFEEHM CCOC(=O)Cc1c(C#N)cc([O-])cc1SC(F)(F)F ZINC000575392028 430081430 /nfs/dbraw/zinc/08/14/30/430081430.db2.gz LUPPVQDLFFOMJH-UHFFFAOYSA-N -1 3 305.277 2.981 10 30 DFEEHM O=C(NCc1nnc(C(F)(F)F)[n-]1)N1CCC[C@@H]2CCC[C@H]21 ZINC000330082765 336112108 /nfs/dbraw/zinc/11/21/08/336112108.db2.gz AYGGKLZTLIHGMX-DTWKUNHWSA-N -1 3 317.315 2.502 10 30 DFEEHM O=C(NCc1n[n-]c(C(F)(F)F)n1)N1CCC[C@@H]2CCC[C@H]21 ZINC000330082765 336112109 /nfs/dbraw/zinc/11/21/09/336112109.db2.gz AYGGKLZTLIHGMX-DTWKUNHWSA-N -1 3 317.315 2.502 10 30 DFEEHM O=C(NCc1nc(C(F)(F)F)n[n-]1)N1CCC[C@@H]2CCC[C@H]21 ZINC000330082765 336112110 /nfs/dbraw/zinc/11/21/10/336112110.db2.gz AYGGKLZTLIHGMX-DTWKUNHWSA-N -1 3 317.315 2.502 10 30 DFEEHM COc1cccc2c([O-])c(C(=O)Nc3ccc(C#N)cc3)cnc12 ZINC000039962877 183024818 /nfs/dbraw/zinc/02/48/18/183024818.db2.gz HDUKJYGERAOSQU-UHFFFAOYSA-N -1 3 319.320 2.661 10 30 DFEEHM N#CCc1ccccc1NC(=O)c1c[n-]c2ccccc2c1=O ZINC000113733028 398741013 /nfs/dbraw/zinc/74/10/13/398741013.db2.gz OMRVXEFUCYRWKX-UHFFFAOYSA-N -1 3 303.321 2.846 10 30 DFEEHM N#CCc1ccccc1NC(=O)c1cnc2ccccc2c1[O-] ZINC000113733028 398741015 /nfs/dbraw/zinc/74/10/15/398741015.db2.gz OMRVXEFUCYRWKX-UHFFFAOYSA-N -1 3 303.321 2.846 10 30 DFEEHM CCCCCCCCCOC(=S)[N-][C@@H]1C=CS(=O)(=O)C1 ZINC000059568750 399110504 /nfs/dbraw/zinc/11/05/04/399110504.db2.gz AITATPNXYFCZDY-CYBMUJFWSA-N -1 3 319.492 2.939 10 30 DFEEHM CCCCCCCCOC(=S)[N-][C@H]1C=CS(=O)(=O)C1 ZINC000059568476 399110527 /nfs/dbraw/zinc/11/05/27/399110527.db2.gz DMZZZSKFTXETAJ-LBPRGKRZSA-N -1 3 305.465 2.549 10 30 DFEEHM O=C(NCc1nnc(C(F)(F)F)[n-]1)N1CCC[C@@H]1C1CCC1 ZINC000330135322 336116899 /nfs/dbraw/zinc/11/68/99/336116899.db2.gz SMPXGSWLONCCCX-SECBINFHSA-N -1 3 317.315 2.502 10 30 DFEEHM O=C(NCc1n[n-]c(C(F)(F)F)n1)N1CCC[C@@H]1C1CCC1 ZINC000330135322 336116901 /nfs/dbraw/zinc/11/69/01/336116901.db2.gz SMPXGSWLONCCCX-SECBINFHSA-N -1 3 317.315 2.502 10 30 DFEEHM O=C(NCc1nc(C(F)(F)F)n[n-]1)N1CCC[C@@H]1C1CCC1 ZINC000330135322 336116902 /nfs/dbraw/zinc/11/69/02/336116902.db2.gz SMPXGSWLONCCCX-SECBINFHSA-N -1 3 317.315 2.502 10 30 DFEEHM N#CC1([N-]S(=O)(=O)c2ccccc2C(F)(F)F)CCCC1 ZINC000040215417 398560367 /nfs/dbraw/zinc/56/03/67/398560367.db2.gz AJZPYKGJOXAIML-UHFFFAOYSA-N -1 3 318.320 2.820 10 30 DFEEHM [O-]c1ccc2cc(Br)ccc2c1/C=N\n1cnnc1 ZINC000000295588 180750375 /nfs/dbraw/zinc/75/03/75/180750375.db2.gz COAPGBRAOLPIRJ-FMQZQXMHSA-N -1 3 317.146 2.782 10 30 DFEEHM N#C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000040216547 183046102 /nfs/dbraw/zinc/04/61/02/183046102.db2.gz MHIDRHAJZSCHRC-CQSZACIVSA-N -1 3 306.774 2.883 10 30 DFEEHM N#C[C@H]([N-]S(=O)(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000040216582 183046373 /nfs/dbraw/zinc/04/63/73/183046373.db2.gz RVRLBTHFSAOHNI-AWEZNQCLSA-N -1 3 306.774 2.883 10 30 DFEEHM Cc1ccc(F)c([N-]S(=O)(=O)Cc2ccccc2C#N)c1 ZINC000020360625 182211164 /nfs/dbraw/zinc/21/11/64/182211164.db2.gz FAGRJNOKBMEGBS-UHFFFAOYSA-N -1 3 304.346 2.948 10 30 DFEEHM N#Cc1ccccc1[N-]C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000020479064 182222491 /nfs/dbraw/zinc/22/24/91/182222491.db2.gz NCPMLVVGLVWIIE-UHFFFAOYSA-N -1 3 312.241 2.627 10 30 DFEEHM O=C(NCc1nnc(C(F)(F)F)[n-]1)N1CCC[C@@H]2CCC[C@@H]21 ZINC000330082766 336112120 /nfs/dbraw/zinc/11/21/20/336112120.db2.gz AYGGKLZTLIHGMX-IUCAKERBSA-N -1 3 317.315 2.502 10 30 DFEEHM O=C(NCc1n[n-]c(C(F)(F)F)n1)N1CCC[C@@H]2CCC[C@@H]21 ZINC000330082766 336112121 /nfs/dbraw/zinc/11/21/21/336112121.db2.gz AYGGKLZTLIHGMX-IUCAKERBSA-N -1 3 317.315 2.502 10 30 DFEEHM O=C(NCc1nc(C(F)(F)F)n[n-]1)N1CCC[C@@H]2CCC[C@@H]21 ZINC000330082766 336112122 /nfs/dbraw/zinc/11/21/22/336112122.db2.gz AYGGKLZTLIHGMX-IUCAKERBSA-N -1 3 317.315 2.502 10 30 DFEEHM Cc1ccc(NC(=S)N/N=C\c2ccc(O)cc2[O-])cc1 ZINC000056695916 184017567 /nfs/dbraw/zinc/01/75/67/184017567.db2.gz RJCRXMXRITVERN-SXGWCWSVSA-N -1 3 301.371 2.727 10 30 DFEEHM CC(=NNc1n[nH]c(=S)[n-]1)c1ccc(Br)cc1 ZINC000005889410 181293532 /nfs/dbraw/zinc/29/35/32/181293532.db2.gz PJCPVBDWGZEGRL-MLPAPPSSSA-N -1 3 312.196 2.692 10 30 DFEEHM O=C(N[O-])c1ccc(-c2ccc(Br)cc2F)o1 ZINC000226290307 284015091 /nfs/dbraw/zinc/01/50/91/284015091.db2.gz RLMCLRQJGBHMDE-UHFFFAOYSA-N -1 3 300.083 2.967 10 30 DFEEHM CCCCCCCCOC(=S)[N-][C@@H]1C=CS(=O)(=O)C1 ZINC000059568477 399110115 /nfs/dbraw/zinc/11/01/15/399110115.db2.gz DMZZZSKFTXETAJ-GFCCVEGCSA-N -1 3 305.465 2.549 10 30 DFEEHM O=c1[nH]ncc(NN=Cc2c([O-])ccc3ccccc32)c1Cl ZINC000018889076 182102684 /nfs/dbraw/zinc/10/26/84/182102684.db2.gz BGHGMAJEIDNVDE-REZTVBANSA-N -1 3 314.732 2.728 10 30 DFEEHM CC(C)c1ccc(S(=O)(=O)NN=Cc2ccccc2[O-])cc1 ZINC000254792654 427225557 /nfs/dbraw/zinc/22/55/57/427225557.db2.gz VRTXZIHXGJMCMK-UHFFFAOYSA-N -1 3 318.398 2.828 10 30 DFEEHM Cc1cccc(NC(=O)c2cnc3ccccc3c2[O-])c1C#N ZINC000113740142 398741026 /nfs/dbraw/zinc/74/10/26/398741026.db2.gz BRRZDODFQRBOMB-UHFFFAOYSA-N -1 3 303.321 2.961 10 30 DFEEHM [O-]c1ccccc1C=NN1C(=S)N=NC1c1cccs1 ZINC000056700131 184017448 /nfs/dbraw/zinc/01/74/48/184017448.db2.gz HKQRZWKDKZSSOF-ZSOIEALJSA-N -1 3 302.384 2.883 10 30 DFEEHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@@H]2c2cccnc2)C1 ZINC000021147019 280892920 /nfs/dbraw/zinc/89/29/20/280892920.db2.gz OHVBHDVYANWVAU-CYBMUJFWSA-N -1 3 311.345 2.687 10 30 DFEEHM O=C(NCc1nnc(C(F)(F)F)[n-]1)N1CCC[C@H]1C1CCC1 ZINC000330135323 336117001 /nfs/dbraw/zinc/11/70/01/336117001.db2.gz SMPXGSWLONCCCX-VIFPVBQESA-N -1 3 317.315 2.502 10 30 DFEEHM O=C(NCc1n[n-]c(C(F)(F)F)n1)N1CCC[C@H]1C1CCC1 ZINC000330135323 336117003 /nfs/dbraw/zinc/11/70/03/336117003.db2.gz SMPXGSWLONCCCX-VIFPVBQESA-N -1 3 317.315 2.502 10 30 DFEEHM O=C(NCc1nc(C(F)(F)F)n[n-]1)N1CCC[C@H]1C1CCC1 ZINC000330135323 336117005 /nfs/dbraw/zinc/11/70/05/336117005.db2.gz SMPXGSWLONCCCX-VIFPVBQESA-N -1 3 317.315 2.502 10 30 DFEEHM CCOC(=O)c1c(C)[n-]nc1N=NC(C)c1ccc(F)cc1 ZINC000004337448 181099111 /nfs/dbraw/zinc/09/91/11/181099111.db2.gz OQBBEOBWMBIXOO-RQZCQDPDSA-N -1 3 304.325 2.870 10 30 DFEEHM CC(C)Sc1nnc(NN=Cc2ccc([N+](=O)[O-])cc2)[n-]1 ZINC000005911302 181295808 /nfs/dbraw/zinc/29/58/08/181295808.db2.gz TXRJWSYTRBNYGZ-NTUHNPAUSA-N -1 3 306.351 2.659 10 30 DFEEHM CC(C)Sc1nnc([N-][NH+]=Cc2ccc([N+](=O)[O-])cc2)[n-]1 ZINC000005911302 181295809 /nfs/dbraw/zinc/29/58/09/181295809.db2.gz TXRJWSYTRBNYGZ-NTUHNPAUSA-N -1 3 306.351 2.659 10 30 DFEEHM Cc1cc(C(=O)/C=C\c2cn(C(C)(C)C)nn2)cc(O)c1[O-] ZINC000606445321 399072056 /nfs/dbraw/zinc/07/20/56/399072056.db2.gz HIVQQBYXWZEECW-WAYWQWQTSA-N -1 3 301.346 2.649 10 30 DFEEHM