smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)[N-][N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000825879280 601355193 /nfs/dbraw/zinc/35/51/93/601355193.db2.gz OZBHEQWQDFNCNU-UHFFFAOYSA-N -3 3 258.255 -0.286 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)CN(CC2CC2)C(=O)[O-])cn1 ZINC000830987997 602960510 /nfs/dbraw/zinc/96/05/10/602960510.db2.gz BZHFNBZIBXDBJC-UHFFFAOYSA-N -2 3 295.299 -0.429 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)[C@@H]2CC[C@H](NC(=O)[O-])C2)cn1 ZINC000830987879 603632605 /nfs/dbraw/zinc/63/26/05/603632605.db2.gz AJUGXACNCLOJRM-APPZFPTMSA-N -2 3 295.299 -0.383 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)CC1CN(C(=O)[O-])C1 ZINC000830676799 603768948 /nfs/dbraw/zinc/76/89/48/603768948.db2.gz AEKVDGOMCKPPPJ-UHFFFAOYSA-N -2 3 281.272 -0.521 20 50 CBGDHL NC(=O)c1ccc(=NNC(=O)[C@@H]2CCN(C(=O)[O-])C2)[n-]n1 ZINC000831234585 603803047 /nfs/dbraw/zinc/80/30/47/603803047.db2.gz RFOIRXRKERRYQO-ZCFIWIBFSA-N -2 3 294.271 -0.982 20 50 CBGDHL Cc1cc(C(=O)N[N-]C(=O)c2ccc(C(=O)[O-])cn2)[nH]n1 ZINC000832864414 604281227 /nfs/dbraw/zinc/28/12/27/604281227.db2.gz CTRWWJWWLKPOQS-UHFFFAOYSA-N -2 3 289.251 -0.114 20 50 CBGDHL CC(C)(C)c1cc(C(=O)[N-]NC(=O)CNC(=O)[O-])n[nH]1 ZINC000823853965 605409491 /nfs/dbraw/zinc/40/94/91/605409491.db2.gz AZWDBOFUYIOWBO-UHFFFAOYSA-N -2 3 283.288 -0.264 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)CN(CC1CC1)C(=O)[O-] ZINC000830678149 602882476 /nfs/dbraw/zinc/88/24/76/602882476.db2.gz MMRXXAMTPNWRNQ-UHFFFAOYSA-N -2 3 295.299 -0.131 20 50 CBGDHL C[C@@H](CC(=O)N[N-]C(=O)c1cnn(C)c1)NC(=O)[O-] ZINC000824672280 602959830 /nfs/dbraw/zinc/95/98/30/602959830.db2.gz VJWKNWLNDHYRET-LURJTMIESA-N -2 3 269.261 -0.773 20 50 CBGDHL COc1cc[n-]c(=NNC(=O)C[C@H](C)NC(=O)[O-])n1 ZINC000829648819 603312171 /nfs/dbraw/zinc/31/21/71/603312171.db2.gz CHKSKIKHWYMZGD-LURJTMIESA-N -2 3 269.261 -0.026 20 50 CBGDHL COc1cc[n-]c(=NNC(=O)C2(NC(=O)[O-])CC2)n1 ZINC000829649987 604427738 /nfs/dbraw/zinc/42/77/38/604427738.db2.gz NQFAPWKGHDRISP-UHFFFAOYSA-N -2 3 267.245 -0.272 20 50 CBGDHL O=C([O-])NCC(=O)N[N-]C(=O)c1cc(C2CC2)[nH]n1 ZINC000834203298 605461814 /nfs/dbraw/zinc/46/18/14/605461814.db2.gz MZJJMFRUMFMXOC-UHFFFAOYSA-N -2 3 267.245 -0.684 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)[C@@]2(C)CCCN2C(=O)[O-])cn1 ZINC000833943852 605701143 /nfs/dbraw/zinc/70/11/43/605701143.db2.gz QJDUYAUXFSJNIQ-GFCCVEGCSA-N -2 3 295.299 -0.286 20 50 CBGDHL O=C([O-])NCCCC(=O)N[N-]C(=O)c1cn[nH]c1 ZINC000834229726 605974933 /nfs/dbraw/zinc/97/49/33/605974933.db2.gz HUPCHBDYMOTJGR-UHFFFAOYSA-N -2 3 255.234 -0.782 20 50 CBGDHL CN([N-]C(=O)c1sccc1-c1nn[n-]n1)C(N)=O ZINC000826004138 608863422 /nfs/dbraw/zinc/86/34/22/608863422.db2.gz KJCRVVJLQHJXHP-UHFFFAOYSA-N -2 3 267.274 -0.417 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@@H](C)CC(=O)[O-] ZINC000832990642 602153521 /nfs/dbraw/zinc/15/35/21/602153521.db2.gz IFONMJRZFGBYIP-YFKPBYRVSA-N -2 3 254.246 -0.410 20 50 CBGDHL C[C@H](CC(=O)[O-])C(=O)N[N-]C(=O)c1cnn(C)c1 ZINC000827303065 602165915 /nfs/dbraw/zinc/16/59/15/602165915.db2.gz ANJYDWGNBCQIED-ZCFIWIBFSA-N -2 3 254.246 -0.708 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)[C@H]2CC[C@@H](NC(=O)[O-])C2)cn1 ZINC000830987881 603632929 /nfs/dbraw/zinc/63/29/29/603632929.db2.gz AJUGXACNCLOJRM-IONNQARKSA-N -2 3 295.299 -0.383 20 50 CBGDHL O=C([O-])NCC(=O)NNC(=O)c1ccc(O)cc1[O-] ZINC000834203095 605851297 /nfs/dbraw/zinc/85/12/97/605851297.db2.gz HTIQPZPAEIKBSI-UHFFFAOYSA-N -2 3 269.213 -0.874 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)c1ccnc(C(=O)[O-])c1 ZINC000832990983 601285459 /nfs/dbraw/zinc/28/54/59/601285459.db2.gz PORKDWTYZSSXAT-UHFFFAOYSA-N -2 3 289.251 -0.114 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)[C@]2(C)CCCN2C(=O)[O-])cn1 ZINC000833943853 605701103 /nfs/dbraw/zinc/70/11/03/605701103.db2.gz QJDUYAUXFSJNIQ-LBPRGKRZSA-N -2 3 295.299 -0.286 20 50 CBGDHL Cc1cccnc1C(=O)[N-]NC(=O)C1(NC(=O)[O-])CC1 ZINC000833911510 605926931 /nfs/dbraw/zinc/92/69/31/605926931.db2.gz WXKHBDMWLAFQFV-UHFFFAOYSA-N -2 3 278.268 -0.049 20 50 CBGDHL CN([N-]C(=O)c1ncc(-c2nnn[n-]2)cc1Cl)C(N)=O ZINC000826004165 609394779 /nfs/dbraw/zinc/39/47/79/609394779.db2.gz LLDRBXBVQQYORT-UHFFFAOYSA-N -2 3 296.678 -0.430 20 50 CBGDHL CN([N-]C(=O)c1ncc(-c2nn[n-]n2)cc1Cl)C(N)=O ZINC000826004165 609394782 /nfs/dbraw/zinc/39/47/82/609394782.db2.gz LLDRBXBVQQYORT-UHFFFAOYSA-N -2 3 296.678 -0.430 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)[C@@]2(F)CCN(C(=O)[O-])C2)cn1 ZINC000830989480 603900511 /nfs/dbraw/zinc/90/05/11/603900511.db2.gz ORMQOAOWSIOUNE-LLVKDONJSA-N -2 3 299.262 -0.727 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@H](C)CN(C)C(=O)[O-] ZINC000830676852 604158684 /nfs/dbraw/zinc/15/86/84/604158684.db2.gz BBUHJJSSDPJMMK-ZCFIWIBFSA-N -2 3 283.288 -0.275 20 50 CBGDHL Cc1ccccc1S(=O)(=O)[N-][N-]C(=O)CNC(=O)[O-] ZINC000833908708 605391034 /nfs/dbraw/zinc/39/10/34/605391034.db2.gz GGSQAHDERFEUHS-UHFFFAOYSA-N -3 3 287.297 -0.428 20 50 CBGDHL O=C([O-])NCCC(=O)N[N-]C(=O)c1ccnc(F)c1 ZINC000834228336 605845595 /nfs/dbraw/zinc/84/55/95/605845595.db2.gz HQWPYPLNJUNJQA-UHFFFAOYSA-N -2 3 270.220 -0.361 20 50 CBGDHL C[C@@H](CC(=O)[O-])C(=O)N[N-]C(=O)c1cnn(C)c1 ZINC000827303064 602166068 /nfs/dbraw/zinc/16/60/68/602166068.db2.gz ANJYDWGNBCQIED-LURJTMIESA-N -2 3 254.246 -0.708 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)C[C@H]2CCCN2C(=O)[O-])cn1 ZINC000830989555 602960688 /nfs/dbraw/zinc/96/06/88/602960688.db2.gz QBOSBYABKZLTAY-SECBINFHSA-N -2 3 295.299 -0.286 20 50 CBGDHL COc1cc[n-]c(=NNC(=O)COC2CN(C(=O)[O-])C2)n1 ZINC000829650775 603745856 /nfs/dbraw/zinc/74/58/56/603745856.db2.gz VAFVOILATDDKPC-UHFFFAOYSA-N -2 3 297.271 -0.693 20 50 CBGDHL NC(=O)c1ccc(=NNC(=O)CC2CN(C(=O)[O-])C2)[n-]n1 ZINC000831234786 603802900 /nfs/dbraw/zinc/80/29/00/603802900.db2.gz VKNCKBBCGYWAAV-UHFFFAOYSA-N -2 3 294.271 -0.982 20 50 CBGDHL O=C([O-])NCCCC(=O)N[N-]C(=O)c1ncccc1[O-] ZINC000834232789 605995404 /nfs/dbraw/zinc/99/54/04/605995404.db2.gz YIQJPJMHIFGCRH-UHFFFAOYSA-N -3 3 282.256 -0.404 20 50 CBGDHL O=C([O-])NCCNC(=O)NN=Cc1ccc([O-])cn1 ZINC000834243976 606054872 /nfs/dbraw/zinc/05/48/72/606054872.db2.gz YGWJNZLQKLPAHD-UHFFFAOYSA-N -2 3 267.245 -0.312 20 50 CBGDHL O=C(NN=c1ncc(F)c[n-]1)c1cc(-c2nnn[n-]2)c[nH]1 ZINC000826449881 608022964 /nfs/dbraw/zinc/02/29/64/608022964.db2.gz NMHHRQRJRODTQG-UHFFFAOYSA-N -2 3 289.234 -0.119 20 50 CBGDHL O=C(NN=c1ncc(F)c[n-]1)c1cc(-c2nn[n-]n2)c[nH]1 ZINC000826449881 608022965 /nfs/dbraw/zinc/02/29/65/608022965.db2.gz NMHHRQRJRODTQG-UHFFFAOYSA-N -2 3 289.234 -0.119 20 50 CBGDHL CNC(=O)[N-][N-]S(=O)(=O)c1ccc(C=CC(=O)[O-])cc1 ZINC000831001087 601325967 /nfs/dbraw/zinc/32/59/67/601325967.db2.gz UXJDNMJXRNJVIT-QPJJXVBHSA-N -3 3 299.308 -0.093 20 50 CBGDHL COc1cc[n-]c(=NNC(=O)C[C@@H](C)NC(=O)[O-])n1 ZINC000829648820 603312355 /nfs/dbraw/zinc/31/23/55/603312355.db2.gz CHKSKIKHWYMZGD-ZCFIWIBFSA-N -2 3 269.261 -0.026 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@@H]1CC[C@@H](NC(=O)[O-])C1 ZINC000830678979 603580784 /nfs/dbraw/zinc/58/07/84/603580784.db2.gz TVCBWLRPBIPTFV-HTQZYQBOSA-N -2 3 295.299 -0.085 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)[C@@H]2CC[C@@H](NC(=O)[O-])C2)cn1 ZINC000830987882 603632574 /nfs/dbraw/zinc/63/25/74/603632574.db2.gz AJUGXACNCLOJRM-VXNVDRBHSA-N -2 3 295.299 -0.383 20 50 CBGDHL C[C@H](CN(C)C(=O)[O-])C(=O)NN=c1ccc(C(N)=O)n[n-]1 ZINC000824869039 603802407 /nfs/dbraw/zinc/80/24/07/603802407.db2.gz UIIVJWDMTQIQJR-ZCFIWIBFSA-N -2 3 296.287 -0.736 20 50 CBGDHL C[C@H](CN(C)C(=O)[O-])C(=O)N[N-]C(=O)c1cnn(C)c1 ZINC000824868672 604179715 /nfs/dbraw/zinc/17/97/15/604179715.db2.gz OZWATQCRTOEMSN-SSDOTTSWSA-N -2 3 283.288 -0.573 20 50 CBGDHL O=C([O-])N1CC(NC(=O)NNC(=O)c2ccccc2[O-])C1 ZINC000831742617 604602586 /nfs/dbraw/zinc/60/25/86/604602586.db2.gz LQMYFYLPNGJRBB-UHFFFAOYSA-N -2 3 294.267 -0.302 20 50 CBGDHL O=C([O-])NCC(=O)N[N-]C(=O)c1csc([N+](=O)[O-])c1 ZINC000834202992 605448505 /nfs/dbraw/zinc/44/85/05/605448505.db2.gz JAQVBVYXJACCCO-UHFFFAOYSA-N -2 3 288.241 -0.315 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)CCCCNC(=O)[O-])cn1 ZINC000833943400 605904045 /nfs/dbraw/zinc/90/40/45/605904045.db2.gz KRXAOPSOHOOKAI-UHFFFAOYSA-N -2 3 283.288 -0.381 20 50 CBGDHL CN([N-]C(=O)c1cc(-c2nn[n-]n2)cs1)C(N)=O ZINC000826004157 609394585 /nfs/dbraw/zinc/39/45/85/609394585.db2.gz LFDHMLBKKVTGKS-UHFFFAOYSA-N -2 3 267.274 -0.417 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)c2ccnc(C(=O)[O-])c2)cn1 ZINC000833041706 601288442 /nfs/dbraw/zinc/28/84/42/601288442.db2.gz OLZWOABBOPUMRW-UHFFFAOYSA-N -2 3 289.251 -0.412 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)C[C@@H]2CCCN2C(=O)[O-])cn1 ZINC000830989556 602960538 /nfs/dbraw/zinc/96/05/38/602960538.db2.gz QBOSBYABKZLTAY-VIFPVBQESA-N -2 3 295.299 -0.286 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)[C@@]2(C)CCN(C(=O)[O-])C2)cn1 ZINC000830989189 603948384 /nfs/dbraw/zinc/94/83/84/603948384.db2.gz LNHALQWMQJONGR-LBPRGKRZSA-N -2 3 295.299 -0.429 20 50 CBGDHL COc1cc[n-]c(=NNC(=O)[C@@H]2CN(C(=O)[O-])CCO2)n1 ZINC000829649343 604699084 /nfs/dbraw/zinc/69/90/84/604699084.db2.gz JAQKZACPWGYLEM-ZETCQYMHSA-N -2 3 297.271 -0.693 20 50 CBGDHL O=C([O-])N1CC(C(=O)NNC(=O)c2ccccc2[O-])C1 ZINC000834045646 605513273 /nfs/dbraw/zinc/51/32/73/605513273.db2.gz RUVGRJNABPXDMF-UHFFFAOYSA-N -2 3 279.252 -0.237 20 50 CBGDHL O=C([O-])NCCC(=O)NN=C1C(=O)Nc2cc([O-])ccc21 ZINC000834228010 605748473 /nfs/dbraw/zinc/74/84/73/605748473.db2.gz WJYHIUICTUYGMB-UHFFFAOYSA-N -2 3 292.251 -0.178 20 50 CBGDHL O=C(NN=c1ncc(F)c[n-]1)c1ccc(-c2nn[n-]n2)[nH]1 ZINC000826449981 608075932 /nfs/dbraw/zinc/07/59/32/608075932.db2.gz RNQHLTGGXJIFJG-UHFFFAOYSA-N -2 3 289.234 -0.119 20 50 CBGDHL O=C(NNc1cccc(-c2nnn[n-]2)c1)c1cc(=O)[nH][n-]1 ZINC000826478672 607464119 /nfs/dbraw/zinc/46/41/19/607464119.db2.gz HOXHBLCQUSKZKM-UHFFFAOYSA-N -2 3 286.255 -0.814 20 50 CBGDHL O=C(NNc1cccc(-c2nn[n-]n2)c1)c1cc(=O)[nH][n-]1 ZINC000826478672 607464120 /nfs/dbraw/zinc/46/41/20/607464120.db2.gz HOXHBLCQUSKZKM-UHFFFAOYSA-N -2 3 286.255 -0.814 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)C[C@@H](C)NC(=O)[O-] ZINC000830677631 602882434 /nfs/dbraw/zinc/88/24/34/602882434.db2.gz IKXJMTKMFHWKFV-RXMQYKEDSA-N -2 3 269.261 -0.475 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)C(C)(C)CNC(=O)[O-])cn1 ZINC000830987939 603678785 /nfs/dbraw/zinc/67/87/85/603678785.db2.gz BOHXJYZLVLARHA-UHFFFAOYSA-N -2 3 283.288 -0.525 20 50 CBGDHL C[N-]S(=O)(=O)c1cc(C(=O)NNC(=O)[O-])ccc1F ZINC000828579009 603753308 /nfs/dbraw/zinc/75/33/08/603753308.db2.gz HSOQUENBAQZXIF-UHFFFAOYSA-N -2 3 291.260 -0.354 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)CC2CN(C(=O)[O-])C2)cn1 ZINC000830988447 603815982 /nfs/dbraw/zinc/81/59/82/603815982.db2.gz FRBMXMBPOYVMOX-UHFFFAOYSA-N -2 3 281.272 -0.819 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@]1(F)CCN(C(=O)[O-])C1 ZINC000830679012 603887096 /nfs/dbraw/zinc/88/70/96/603887096.db2.gz TYNWBUWCQGIYDU-NSHDSACASA-N -2 3 299.262 -0.429 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)[C@]2(C)CCN(C(=O)[O-])C2)cn1 ZINC000830989187 603948614 /nfs/dbraw/zinc/94/86/14/603948614.db2.gz LNHALQWMQJONGR-GFCCVEGCSA-N -2 3 295.299 -0.429 20 50 CBGDHL O=C([O-])NCC(=O)N[N-]C(=O)c1cncc(F)c1 ZINC000834202962 605457991 /nfs/dbraw/zinc/45/79/91/605457991.db2.gz ICNLSMBLGIMDEA-UHFFFAOYSA-N -2 3 256.193 -0.751 20 50 CBGDHL O=C([N-]NC(=O)c1cccc(-c2nnn[n-]2)c1)c1cnco1 ZINC000826445028 607982297 /nfs/dbraw/zinc/98/22/97/607982297.db2.gz DFNHVUWPRXHQPK-UHFFFAOYSA-N -2 3 299.250 -0.071 20 50 CBGDHL O=C([N-]NC(=O)c1cccc(-c2nn[n-]n2)c1)c1cnco1 ZINC000826445028 607982298 /nfs/dbraw/zinc/98/22/98/607982298.db2.gz DFNHVUWPRXHQPK-UHFFFAOYSA-N -2 3 299.250 -0.071 20 50 CBGDHL O=C([O-])NCC(=O)NNC(=O)c1cc([O-])cs1 ZINC000834203074 605487796 /nfs/dbraw/zinc/48/77/96/605487796.db2.gz HHGGWGZRUPNXEZ-UHFFFAOYSA-N -2 3 259.243 -0.518 20 50 CBGDHL O=C([N-]NC(=O)c1cccc(-c2nn[n-]n2)c1)c1nc[nH]n1 ZINC000826445446 607511083 /nfs/dbraw/zinc/51/10/83/607511083.db2.gz UXPJMQPUXAQBGN-UHFFFAOYSA-N -2 3 299.254 -0.940 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@H](C)CC(=O)[O-] ZINC000832990641 602153810 /nfs/dbraw/zinc/15/38/10/602153810.db2.gz IFONMJRZFGBYIP-RXMQYKEDSA-N -2 3 254.246 -0.410 20 50 CBGDHL C[C@H](CC(=O)N[N-]C(=O)c1cnn(C)c1)NC(=O)[O-] ZINC000824672281 602960034 /nfs/dbraw/zinc/96/00/34/602960034.db2.gz VJWKNWLNDHYRET-ZCFIWIBFSA-N -2 3 269.261 -0.773 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)[C@]2(F)CCN(C(=O)[O-])C2)cn1 ZINC000830989483 603900540 /nfs/dbraw/zinc/90/05/40/603900540.db2.gz ORMQOAOWSIOUNE-NSHDSACASA-N -2 3 299.262 -0.727 20 50 CBGDHL Cc1cccnc1C(=O)[N-]NC(=O)NCCNC(=O)[O-] ZINC000830595755 603946790 /nfs/dbraw/zinc/94/67/90/603946790.db2.gz SOWUCEIIKHLWPR-UHFFFAOYSA-N -2 3 281.272 -0.398 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@@H](C)CN(C)C(=O)[O-] ZINC000830676851 604158286 /nfs/dbraw/zinc/15/82/86/604158286.db2.gz BBUHJJSSDPJMMK-LURJTMIESA-N -2 3 283.288 -0.275 20 50 CBGDHL O=C([O-])NNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000832748401 605186948 /nfs/dbraw/zinc/18/69/48/605186948.db2.gz JFOFOXZCYHSFDK-UHFFFAOYSA-N -2 3 298.280 -0.976 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)C(C)(C)CNC(=O)[O-] ZINC000830678956 603664695 /nfs/dbraw/zinc/66/46/95/603664695.db2.gz SRFWEDAUHOLLOO-UHFFFAOYSA-N -2 3 283.288 -0.227 20 50 CBGDHL CCNC(=O)[N-][N-]S(=O)(=O)c1cc(C(=O)[O-])n(C)c1 ZINC000829799634 600813752 /nfs/dbraw/zinc/81/37/52/600813752.db2.gz PWLVMDXLZGLGSK-UHFFFAOYSA-N -3 3 290.301 -0.764 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)NCC(C)(C)C(=O)[O-])cn1 ZINC000833041029 601687124 /nfs/dbraw/zinc/68/71/24/601687124.db2.gz AMUCLHIIWKCCAL-UHFFFAOYSA-N -2 3 283.288 -0.525 20 50 CBGDHL NC(=O)c1ccc(=NNC(=O)CCCNC(=O)[O-])[n-]n1 ZINC000831234391 603803378 /nfs/dbraw/zinc/80/33/78/603803378.db2.gz OENDTOLOTMHGKC-UHFFFAOYSA-N -2 3 282.260 -0.934 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)CC2(NC(=O)[O-])CCC2)cn1 ZINC000830989809 604180684 /nfs/dbraw/zinc/18/06/84/604180684.db2.gz TZAPVXMSSUJECS-UHFFFAOYSA-N -2 3 295.299 -0.239 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)C1(NC(=O)[O-])CC1 ZINC000830679453 604466514 /nfs/dbraw/zinc/46/65/14/604466514.db2.gz WILYTMKWADBGGZ-UHFFFAOYSA-N -2 3 267.245 -0.721 20 50 CBGDHL CC(C)C(=O)[N-][N-]S(=O)(=O)c1ccc(C(=O)[O-])nc1 ZINC000833466820 604685462 /nfs/dbraw/zinc/68/54/62/604685462.db2.gz GOTMAMFYDSFZFZ-UHFFFAOYSA-N -3 3 287.297 -0.255 20 50 CBGDHL O=C([O-])NCC(=O)NN=C1C(=O)Nc2cc([O-])ccc21 ZINC000834199610 605386630 /nfs/dbraw/zinc/38/66/30/605386630.db2.gz DVYGYVWJUZZQRS-UHFFFAOYSA-N -2 3 278.224 -0.568 20 50 CBGDHL O=C([O-])NCC(=O)NNC(=O)c1cc2c(cc1[O-])OCO2 ZINC000834203031 605464986 /nfs/dbraw/zinc/46/49/86/605464986.db2.gz FQVIYGKNBFFUML-UHFFFAOYSA-N -2 3 297.223 -0.851 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)CN(C(=O)[O-])C2CC2)cn1 ZINC000833942959 605973548 /nfs/dbraw/zinc/97/35/48/605973548.db2.gz DQCSGECJTOINCC-UHFFFAOYSA-N -2 3 281.272 -0.677 20 50 CBGDHL Cc1nn(C)cc1C(=O)[N-]NC(=O)CCCNC(=O)[O-] ZINC000833918480 605976077 /nfs/dbraw/zinc/97/60/77/605976077.db2.gz AUTKDNCFCIKPQM-UHFFFAOYSA-N -2 3 283.288 -0.463 20 50 CBGDHL O=C(NN=c1ncc(F)c[n-]1)c1c[nH]c(-c2nn[n-]n2)c1 ZINC000826449916 609230588 /nfs/dbraw/zinc/23/05/88/609230588.db2.gz OPNXFNBFDYOQEM-UHFFFAOYSA-N -2 3 289.234 -0.119 20 50 CBGDHL CN(C)C(=O)[N-][N-]S(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC000830564201 600678934 /nfs/dbraw/zinc/67/89/34/600678934.db2.gz XWHSMZFONJYGPE-UHFFFAOYSA-N -3 3 276.274 -0.823 20 50 CBGDHL O=C(NNc1ccc(-c2nn[n-]n2)cc1)c1cc(=O)[nH][n-]1 ZINC000826478663 607464161 /nfs/dbraw/zinc/46/41/61/607464161.db2.gz HMXBWJUQLYVKFI-UHFFFAOYSA-N -2 3 286.255 -0.814 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)[C@H]2CC[C@H](NC(=O)[O-])C2)cn1 ZINC000830987880 603632845 /nfs/dbraw/zinc/63/28/45/603632845.db2.gz AJUGXACNCLOJRM-CBAPKCEASA-N -2 3 295.299 -0.383 20 50 CBGDHL CC(C)(CC(=O)NN=c1ccc(C(N)=O)n[n-]1)NC(=O)[O-] ZINC000823882575 603801344 /nfs/dbraw/zinc/80/13/44/603801344.db2.gz XKDHBKIYLJZTCF-UHFFFAOYSA-N -2 3 296.287 -0.545 20 50 CBGDHL O=C([O-])NCCNC(=O)N[N-]C(=O)c1cncc(F)c1 ZINC000832658013 604305628 /nfs/dbraw/zinc/30/56/28/604305628.db2.gz JQDPZQYDLIXQKN-UHFFFAOYSA-N -2 3 285.235 -0.568 20 50 CBGDHL Cc1cc(C(=O)[N-]NC(=O)NCCNC(=O)[O-])c(C)nn1 ZINC000833898480 605431958 /nfs/dbraw/zinc/43/19/58/605431958.db2.gz OHDZMPOJNNTXSZ-UHFFFAOYSA-N -2 3 296.287 -0.695 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)CNC(=O)[O-])c(C(C)(C)C)n1 ZINC000833943559 605468915 /nfs/dbraw/zinc/46/89/15/605468915.db2.gz LFQRIAKDJAKOOQ-UHFFFAOYSA-N -2 3 297.315 -0.254 20 50 CBGDHL Cc1cccnc1C(=O)[N-]NC(=O)C1CN(C(=O)[O-])C1 ZINC000833910727 605565413 /nfs/dbraw/zinc/56/54/13/605565413.db2.gz NPOGSNLMOXWDJB-UHFFFAOYSA-N -2 3 278.268 -0.239 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)[C@@H](NC(=O)[O-])C(C)(C)C)cn1 ZINC000830989791 605729493 /nfs/dbraw/zinc/72/94/93/605729493.db2.gz SLTPFYNNMOYLNX-MRVPVSSYSA-N -2 3 297.315 -0.137 20 50 CBGDHL O=C([O-])N1CC(CNC(=O)NN=c2cccn[n-]2)C1 ZINC000834035254 605742111 /nfs/dbraw/zinc/74/21/11/605742111.db2.gz LMFVUDCMXOTQEL-UHFFFAOYSA-N -2 3 266.261 -0.288 20 50 CBGDHL O=C([O-])NCCC(=O)NN=Cc1ccc([O-])cn1 ZINC000834227205 605746867 /nfs/dbraw/zinc/74/68/67/605746867.db2.gz OGWXKUFSDKHPLR-UHFFFAOYSA-N -2 3 252.230 -0.105 20 50 CBGDHL Cc1cccnc1C(=O)[N-]NC(=O)CCNC(=O)[O-] ZINC000833911003 605926524 /nfs/dbraw/zinc/92/65/24/605926524.db2.gz RLPCNZZPOPMKRT-UHFFFAOYSA-N -2 3 266.257 -0.191 20 50 CBGDHL Cc1cccnc1C(=O)[N-]NC(=O)[C@@H](C)NC(=O)[O-] ZINC000833911800 605927149 /nfs/dbraw/zinc/92/71/49/605927149.db2.gz YXIKKKDXFXPPKV-SSDOTTSWSA-N -2 3 266.257 -0.193 20 50 CBGDHL CCNC(=O)N(C)[N-]C(=O)c1ccc(-c2nn[n-]n2)cn1 ZINC000825470340 609165864 /nfs/dbraw/zinc/16/58/64/609165864.db2.gz BGGLRFSCRJOLGG-UHFFFAOYSA-N -2 3 290.287 -0.432 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@H]1CC[C@@H](NC(=O)[O-])C1 ZINC000830678982 603580532 /nfs/dbraw/zinc/58/05/32/603580532.db2.gz TVCBWLRPBIPTFV-JGVFFNPUSA-N -2 3 295.299 -0.085 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@H]1CC[C@H](NC(=O)[O-])C1 ZINC000830678984 603580887 /nfs/dbraw/zinc/58/08/87/603580887.db2.gz TVCBWLRPBIPTFV-YUMQZZPRSA-N -2 3 295.299 -0.085 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@@]1(F)CCN(C(=O)[O-])C1 ZINC000830679005 603886764 /nfs/dbraw/zinc/88/67/64/603886764.db2.gz TYNWBUWCQGIYDU-LLVKDONJSA-N -2 3 299.262 -0.429 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@]1(C)CCN(C(=O)[O-])C1 ZINC000830677378 603932858 /nfs/dbraw/zinc/93/28/58/603932858.db2.gz GCUVDYRBANRKFO-GFCCVEGCSA-N -2 3 295.299 -0.131 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@@]1(C)CCN(C(=O)[O-])C1 ZINC000830677381 603932887 /nfs/dbraw/zinc/93/28/87/603932887.db2.gz GCUVDYRBANRKFO-LBPRGKRZSA-N -2 3 295.299 -0.131 20 50 CBGDHL O=C([O-])NCCCC(=O)NNC(=O)c1ccc(O)cc1[O-] ZINC000834229964 605851015 /nfs/dbraw/zinc/85/10/15/605851015.db2.gz LZVVDUJAKHMVGE-UHFFFAOYSA-N -2 3 297.267 -0.093 20 50 CBGDHL Cc1cccnc1C(=O)[N-]NC(=O)CNC(=O)[O-] ZINC000833910681 605926094 /nfs/dbraw/zinc/92/60/94/605926094.db2.gz MRUZPECPIDELIF-UHFFFAOYSA-N -2 3 252.230 -0.581 20 50 CBGDHL Cc1cccnc1C(=O)[N-]NC(=O)[C@H](C)NC(=O)[O-] ZINC000833911801 605927041 /nfs/dbraw/zinc/92/70/41/605927041.db2.gz YXIKKKDXFXPPKV-ZETCQYMHSA-N -2 3 266.257 -0.193 20 50 CBGDHL Cc1cccnc1C(=O)[N-]NC(=O)CN(C)C(=O)[O-] ZINC000833911484 605927172 /nfs/dbraw/zinc/92/71/72/605927172.db2.gz VXYBROYXXIOGPK-UHFFFAOYSA-N -2 3 266.257 -0.239 20 50 CBGDHL Cc1nnccc1C(=O)[N-]NC(=O)CCCNC(=O)[O-] ZINC000833928129 605977769 /nfs/dbraw/zinc/97/77/69/605977769.db2.gz QSBFBYAOXCZBHI-UHFFFAOYSA-N -2 3 281.272 -0.406 20 50 CBGDHL CN([N-]C(=O)c1c(F)cc(-c2nn[n-]n2)cc1F)C(N)=O ZINC000826004388 609394713 /nfs/dbraw/zinc/39/47/13/609394713.db2.gz VVELFWWYRAOMLA-UHFFFAOYSA-N -2 3 297.225 -0.200 20 50 CBGDHL O=C([N-]NC(=O)c1c[nH]c(-c2nnn[n-]2)c1)c1ccccn1 ZINC000826445230 609407339 /nfs/dbraw/zinc/40/73/39/609407339.db2.gz LLAWFCMTAMBMEK-UHFFFAOYSA-N -2 3 298.266 -0.335 20 50 CBGDHL O=C([N-]NC(=O)c1c[nH]c(-c2nn[n-]n2)c1)c1ccccn1 ZINC000826445230 609407341 /nfs/dbraw/zinc/40/73/41/609407341.db2.gz LLAWFCMTAMBMEK-UHFFFAOYSA-N -2 3 298.266 -0.335 20 50 CBGDHL O=C([N-]NC(=O)c1ccc(-c2nn[n-]n2)cc1)c1nc[nH]n1 ZINC000826445341 607510924 /nfs/dbraw/zinc/51/09/24/607510924.db2.gz QCBQKQCZHFXZGV-UHFFFAOYSA-N -2 3 299.254 -0.940 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)C[C@H](C)NC(=O)[O-] ZINC000830677633 602882651 /nfs/dbraw/zinc/88/26/51/602882651.db2.gz IKXJMTKMFHWKFV-YFKPBYRVSA-N -2 3 269.261 -0.475 20 50 CBGDHL COc1cc[n-]c(=NNC(=O)CC2CN(C(=O)[O-])C2)n1 ZINC000829649122 603561332 /nfs/dbraw/zinc/56/13/32/603561332.db2.gz DZWMQDHKYWKMNJ-UHFFFAOYSA-N -2 3 281.272 -0.072 20 50 CBGDHL C[C@@H](CN(C)C(=O)[O-])C(=O)N[N-]C(=O)c1cnn(C)c1 ZINC000824868673 604179776 /nfs/dbraw/zinc/17/97/76/604179776.db2.gz OZWATQCRTOEMSN-ZETCQYMHSA-N -2 3 283.288 -0.573 20 50 CBGDHL O=C([N-]NC(=O)c1ccc(-c2nnn[n-]2)[nH]1)c1ccccn1 ZINC000826445107 607679960 /nfs/dbraw/zinc/67/99/60/607679960.db2.gz HDXIFOOGSUXLLM-UHFFFAOYSA-N -2 3 298.266 -0.335 20 50 CBGDHL O=C([N-]NC(=O)c1ccc(-c2nn[n-]n2)[nH]1)c1ccccn1 ZINC000826445107 607679962 /nfs/dbraw/zinc/67/99/62/607679962.db2.gz HDXIFOOGSUXLLM-UHFFFAOYSA-N -2 3 298.266 -0.335 20 50 CBGDHL O=C([O-])NCC(=O)N[N-]C(=O)c1cccc2[nH]c(=O)oc21 ZINC000834203658 605449182 /nfs/dbraw/zinc/44/91/82/605449182.db2.gz ZNSKORUEZNBJQB-UHFFFAOYSA-N -2 3 294.223 -0.438 20 50 CBGDHL CN([N-]C(=O)c1ccc(-c2nn[n-]n2)s1)C(N)=O ZINC000826004470 609394532 /nfs/dbraw/zinc/39/45/32/609394532.db2.gz ZBBGTSDILIVNRP-UHFFFAOYSA-N -2 3 267.274 -0.417 20 50 CBGDHL C[C@@H](CN(C)C(=O)[O-])C(=O)NN=c1ccc(C(N)=O)n[n-]1 ZINC000824869038 603802338 /nfs/dbraw/zinc/80/23/38/603802338.db2.gz UIIVJWDMTQIQJR-LURJTMIESA-N -2 3 296.287 -0.736 20 50 CBGDHL CN(CCCC(=O)NN=c1ccc(C(N)=O)n[n-]1)C(=O)[O-] ZINC000828285120 603802375 /nfs/dbraw/zinc/80/23/75/603802375.db2.gz KICOPWLSYRTKNI-UHFFFAOYSA-N -2 3 296.287 -0.591 20 50 CBGDHL NC(=O)c1ccc(=NNC(=O)[C@H]2CCN(C(=O)[O-])C2)[n-]n1 ZINC000831234584 603803350 /nfs/dbraw/zinc/80/33/50/603803350.db2.gz RFOIRXRKERRYQO-LURJTMIESA-N -2 3 294.271 -0.982 20 50 CBGDHL O=C([O-])NCC(=O)N[N-]C(=O)c1ccc2c(n1)CCCC2 ZINC000834203191 605446333 /nfs/dbraw/zinc/44/63/33/605446333.db2.gz NAELPIWBBFFUFW-UHFFFAOYSA-N -2 3 292.295 -0.011 20 50 CBGDHL O=C([O-])NCC(=O)N[N-]C(=O)c1ccc2cc[nH]c2n1 ZINC000834202807 605700833 /nfs/dbraw/zinc/70/08/33/605700833.db2.gz CIHPDHGBACMAMM-UHFFFAOYSA-N -2 3 277.240 -0.409 20 50 CBGDHL CC(C)(CC(=O)[O-])CC(=O)NN=c1ccc(C(N)=O)n[n-]1 ZINC000833455793 605717581 /nfs/dbraw/zinc/71/75/81/605717581.db2.gz UJGCMPQHTVBZGK-UHFFFAOYSA-N -2 3 295.299 -0.090 20 50 CBGDHL O=C([O-])NCCCC(=O)NNC(=O)c1cncc([O-])c1 ZINC000834230126 605995379 /nfs/dbraw/zinc/99/53/79/605995379.db2.gz RSACZTPCDNBLJG-UHFFFAOYSA-N -2 3 282.256 -0.404 20 50 CBGDHL CNC(=O)[N-][N-]S(=O)(=O)c1ccc(C=CC(=O)[O-])cc1 ZINC000831001086 601326126 /nfs/dbraw/zinc/32/61/26/601326126.db2.gz UXJDNMJXRNJVIT-DAXSKMNVSA-N -3 3 299.308 -0.093 20 50 CBGDHL Cn1cc(C(=O)[N-]NC(=O)NCC(C)(C)NC(=O)[O-])cn1 ZINC000830988458 603463421 /nfs/dbraw/zinc/46/34/21/603463421.db2.gz GKGPABNRUIJUTH-UHFFFAOYSA-N -2 3 298.303 -0.590 20 50 CBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@@H]1CC[C@H](NC(=O)[O-])C1 ZINC000830678983 603581039 /nfs/dbraw/zinc/58/10/39/603581039.db2.gz TVCBWLRPBIPTFV-SFYZADRCSA-N -2 3 295.299 -0.085 20 50 CBGDHL CC(C)(CNC(=O)[O-])C(=O)NN=c1ccc(C(N)=O)n[n-]1 ZINC000823964526 603801178 /nfs/dbraw/zinc/80/11/78/603801178.db2.gz IEYTZDRWLMPVPQ-UHFFFAOYSA-N -2 3 296.287 -0.688 20 50 CBGDHL COc1cc[n-]c(=NNC(=O)[C@H]2CN(C(=O)[O-])CCO2)n1 ZINC000829649342 604699008 /nfs/dbraw/zinc/69/90/08/604699008.db2.gz JAQKZACPWGYLEM-SSDOTTSWSA-N -2 3 297.271 -0.693 20 50 CBGDHL COc1ccc([O-])c(S(=O)(=O)[N-]NC(=O)[O-])c1 ZINC000833733559 605238941 /nfs/dbraw/zinc/23/89/41/605238941.db2.gz KNJWIOXHWNNTQH-UHFFFAOYSA-N -3 3 262.243 -0.138 20 50 CBGDHL O=C([O-])NCC(=O)N[N-]C(=O)c1ccnc(F)c1 ZINC000834203646 605464721 /nfs/dbraw/zinc/46/47/21/605464721.db2.gz YTIUAHRAIULJRJ-UHFFFAOYSA-N -2 3 256.193 -0.751 20 50 CBGDHL Cc1cccnc1C(=O)[N-]NC(=O)COCCNC(=O)[O-] ZINC000833911505 605926895 /nfs/dbraw/zinc/92/68/95/605926895.db2.gz WRUZQWLYSRXVIW-UHFFFAOYSA-N -2 3 296.283 -0.565 20 50 CBGDHL O=C([N-]NC(=O)c1ccc(-c2nnn[n-]2)cc1)c1cnco1 ZINC000826445452 607980836 /nfs/dbraw/zinc/98/08/36/607980836.db2.gz VIZOOAXOVJOTRM-UHFFFAOYSA-N -2 3 299.250 -0.071 20 50 CBGDHL O=C([N-]NC(=O)c1ccc(-c2nn[n-]n2)cc1)c1cnco1 ZINC000826445452 607980837 /nfs/dbraw/zinc/98/08/37/607980837.db2.gz VIZOOAXOVJOTRM-UHFFFAOYSA-N -2 3 299.250 -0.071 20 50 CBGDHL