smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CCC[C@@]2(CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1 ZINC000356253410 257236317 /nfs/dbraw/zinc/23/63/17/257236317.db2.gz KOMCENDBQBFDQP-CQSZACIVSA-N 1 0 307.354 0.736 50 5 DCBARO Cc1cccc(N(C)C[C@H](O)CN2CC[NH+](C)CC2)c1[N+](=O)[O-] ZINC000225505781 416327819 /nfs/dbraw/zinc/32/78/19/416327819.db2.gz DBFMERHUOWXEOJ-AWEZNQCLSA-N 1 0 322.409 0.948 50 5 DCBARO C[C@H](C[N+](C)(C)C)OC(=O)c1ccc(S(=O)(=O)N(C)C)o1 ZINC000000180498 395679932 /nfs/dbraw/zinc/67/99/32/395679932.db2.gz DZMBBZMMJIGDGQ-SNVBAGLBSA-N 1 0 319.403 0.781 50 5 DCBARO C[C@@H]1CC[C@@H](C(N)=O)C[N@@H+]1Cc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000069929254 396095520 /nfs/dbraw/zinc/09/55/20/396095520.db2.gz LTDVKONBBHGZKG-BXKDBHETSA-N 1 0 320.349 0.780 50 5 DCBARO [NH3+]CCn1ncc2c1ncn(Cc1ccc([N+](=O)[O-])cc1)c2=O ZINC000026421696 415168266 /nfs/dbraw/zinc/16/82/66/415168266.db2.gz KRLNUBKCBPTWIE-UHFFFAOYSA-N 1 0 314.305 0.508 50 5 DCBARO O=[N+]([O-])c1ccc(NCC[NH2+][C@H]2CCS(=O)(=O)C2)nc1 ZINC000069535017 396082154 /nfs/dbraw/zinc/08/21/54/396082154.db2.gz HECRXEGFQNTCQC-VIFPVBQESA-N 1 0 300.340 0.178 50 5 DCBARO C[C@@H]1CCC[N@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)[C@H]1CCO ZINC000585094500 416518647 /nfs/dbraw/zinc/51/86/47/416518647.db2.gz SSTCKZSUPSTXBY-BNOWGMLFSA-N 1 0 312.370 0.635 50 5 DCBARO Nc1nc(NCCC[NH3+])nc(NCc2ccco2)c1[N+](=O)[O-] ZINC000005025319 181192334 /nfs/dbraw/zinc/19/23/34/181192334.db2.gz AOIGGSBAIMFUDV-UHFFFAOYSA-N 1 0 307.314 0.933 50 5 DCBARO O=[N+]([O-])c1ncn(C[C@H](O)C[N@@H+]2CCc3ccccc3C2)n1 ZINC000095438921 415558193 /nfs/dbraw/zinc/55/81/93/415558193.db2.gz FPNUAKJWQMDVRW-CYBMUJFWSA-N 1 0 303.322 0.606 50 5 DCBARO CN1CCN(c2cc(N3CC[NH2+]CC3)c([N+](=O)[O-])cc2F)CC1 ZINC000004574991 276930293 /nfs/dbraw/zinc/93/02/93/276930293.db2.gz GMIIGCRYMTWWJW-UHFFFAOYSA-N 1 0 323.372 0.895 50 5 DCBARO C[NH+]1CCN(CC[C@H]2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1 ZINC000020405112 182214899 /nfs/dbraw/zinc/21/48/99/182214899.db2.gz GBOHLOVZXPKZEE-CYBMUJFWSA-N 1 0 320.349 0.932 50 5 DCBARO C[NH+](C)CCNC(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000009485755 415144897 /nfs/dbraw/zinc/14/48/97/415144897.db2.gz HLZJQQNDLHKQKP-LBPRGKRZSA-N 1 0 321.381 0.884 50 5 DCBARO O=[N+]([O-])c1ccc(NCC[NH2+][C@@H]2CCS(=O)(=O)C2)c(F)c1 ZINC000069421168 396078201 /nfs/dbraw/zinc/07/82/01/396078201.db2.gz WFWFZGAUKBBYAH-SECBINFHSA-N 1 0 317.342 0.923 50 5 DCBARO C[C@@H]1CCC[N@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)[C@@H]1CCO ZINC000585094502 416519072 /nfs/dbraw/zinc/51/90/72/416519072.db2.gz SSTCKZSUPSTXBY-MRVWCRGKSA-N 1 0 312.370 0.635 50 5 DCBARO CN(CCOCC[NH3+])S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000599111755 397341491 /nfs/dbraw/zinc/34/14/91/397341491.db2.gz SFQWBOLOZSEEDG-UHFFFAOYSA-N 1 0 303.340 0.191 50 5 DCBARO CS(=O)(=O)c1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1 ZINC000019324697 395691035 /nfs/dbraw/zinc/69/10/35/395691035.db2.gz HJCXYENNHVEIBV-UHFFFAOYSA-N 1 0 309.415 0.099 50 5 DCBARO C[C@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)CCn1cc([N+](=O)[O-])cn1 ZINC000239539278 534001678 /nfs/dbraw/zinc/00/16/78/534001678.db2.gz AWBRKPZLEWYTQI-RYUDHWBXSA-N 1 0 307.354 0.877 50 5 DCBARO [NH3+]C1(CO)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000725374175 685320622 /nfs/dbraw/zinc/32/06/22/685320622.db2.gz JHMJYJXAKIBRDC-UHFFFAOYSA-N 1 0 315.351 0.069 50 5 DCBARO O=[N+]([O-])c1ccc2c(c1)OCCOCC[NH2+]CCOCCO2 ZINC000004566426 285143784 /nfs/dbraw/zinc/14/37/84/285143784.db2.gz GVHXZVKSUIMRNL-UHFFFAOYSA-N 1 0 312.322 0.989 50 5 DCBARO O=[N+]([O-])c1c(N2CC[NH+](CCCO)CC2)nc2ccccn21 ZINC000058158892 395951462 /nfs/dbraw/zinc/95/14/62/395951462.db2.gz TUKRMDHRRXSZQB-UHFFFAOYSA-N 1 0 305.338 0.747 50 5 DCBARO [NH3+][C@@]1(CO)CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000725372946 685320346 /nfs/dbraw/zinc/32/03/46/685320346.db2.gz DGLRSWRIPDCJHW-LBPRGKRZSA-N 1 0 315.351 0.069 50 5 DCBARO C[NH+](C)CCNC(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000009485753 415146616 /nfs/dbraw/zinc/14/66/16/415146616.db2.gz HLZJQQNDLHKQKP-GFCCVEGCSA-N 1 0 321.381 0.884 50 5 DCBARO NC(=O)c1ccc(CSc2nc(N)cc(N)[nH+]2)c([N+](=O)[O-])c1 ZINC000009322525 395685357 /nfs/dbraw/zinc/68/53/57/395685357.db2.gz BPECAYQUNRWKQN-UHFFFAOYSA-N 1 0 320.334 0.940 50 5 DCBARO O=[N+]([O-])c1ccc([C@@H](O)C[NH2+]CCCN2CCOCC2)cc1 ZINC000004992050 395682571 /nfs/dbraw/zinc/68/25/71/395682571.db2.gz VZUQUMDNLRNNDP-HNNXBMFYSA-N 1 0 309.366 0.940 50 5 DCBARO C[N@@H+]1CCC[C@@H]1[C@@H]1COCCN1C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000575788616 417547520 /nfs/dbraw/zinc/54/75/20/417547520.db2.gz RCBNAKKCXPUITB-OLZOCXBDSA-N 1 0 323.353 0.113 50 5 DCBARO O=c1[nH]c(=O)n2c3c1nc1cc(C(F)(F)F)ccc1[n+]3CC2 ZINC000038306937 275044266 /nfs/dbraw/zinc/04/42/66/275044266.db2.gz MBICRJLCHDHKFN-UHFFFAOYSA-O 1 0 309.227 0.922 50 5 DCBARO Cc1ccnc(N(C)C[C@H](O)CN2CC[NH+](C)CC2)c1[N+](=O)[O-] ZINC000096406529 302268747 /nfs/dbraw/zinc/26/87/47/302268747.db2.gz GCUPVDGLLCMQIB-ZDUSSCGKSA-N 1 0 323.397 0.343 50 5 DCBARO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC2(C1)CC[NH2+]CC2 ZINC000725373162 685320592 /nfs/dbraw/zinc/32/05/92/685320592.db2.gz OXOUIHQNHOHCMA-UHFFFAOYSA-N 1 0 311.363 0.969 50 5 DCBARO C[NH+](C)C[C@H](O)Cn1cc(Nc2ccncc2[N+](=O)[O-])cn1 ZINC000070009293 396097517 /nfs/dbraw/zinc/09/75/17/396097517.db2.gz NBWJZUYBUGEHJG-NSHDSACASA-N 1 0 306.326 0.852 50 5 DCBARO C[N@+]12CCC3=C[C@H](O)[C@@H](O)[C@@H](c4cc5c(cc4C1)OCO5)[C@H]32 ZINC000252441504 416334625 /nfs/dbraw/zinc/33/46/25/416334625.db2.gz ZCLCRBMIHQMBMN-IXJQEDDXSA-N 1 0 302.350 0.893 50 5 DCBARO [NH3+]CCOCCOCCOCCOc1ccc([N+](=O)[O-])cc1 ZINC000575447362 1157940484 /nfs/dbraw/zinc/94/04/84/1157940484.db2.gz OHCVYJCLAQBYKN-UHFFFAOYSA-N 1 0 314.338 0.982 50 5 DCBARO C[N@@H+]1CC[C@]2(C1)CCCN(C(=O)Cn1cc([N+](=O)[O-])cn1)C2 ZINC000408523125 529810207 /nfs/dbraw/zinc/81/02/07/529810207.db2.gz PCXYKJOVBCJJSA-AWEZNQCLSA-N 1 0 307.354 0.736 50 5 DCBARO O=[N+]([O-])c1cnn(C[C@@H](O)C[N@@H+](CCO)C2CCCCC2)c1 ZINC000084335604 545701059 /nfs/dbraw/zinc/70/10/59/545701059.db2.gz WSLHJEOSTTWBEO-AWEZNQCLSA-N 1 0 312.370 0.779 50 5 DCBARO C[NH+]1CCN(CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000004134246 181077347 /nfs/dbraw/zinc/07/73/47/181077347.db2.gz WBAYPTRFFMNBHX-UHFFFAOYSA-N 1 0 307.354 0.964 50 5 DCBARO CN(CCOCC[NH3+])S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000599112235 397341113 /nfs/dbraw/zinc/34/11/13/397341113.db2.gz WSGUOIDJSZLQTI-UHFFFAOYSA-N 1 0 303.340 0.191 50 5 DCBARO [NH3+][C@]1(CO)CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000725372945 685320448 /nfs/dbraw/zinc/32/04/48/685320448.db2.gz DGLRSWRIPDCJHW-GFCCVEGCSA-N 1 0 315.351 0.069 50 5 DCBARO [NH3+][C@@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]12 ZINC000230141912 395878987 /nfs/dbraw/zinc/87/89/87/395878987.db2.gz BHIJHWKKUURTBD-OASPWFOLSA-N 1 0 311.363 0.953 50 5 DCBARO O=[N+]([O-])c1ncn(C[C@@H](O)C[N@@H+]2CCc3ccccc3C2)n1 ZINC000095438920 415559236 /nfs/dbraw/zinc/55/92/36/415559236.db2.gz FPNUAKJWQMDVRW-ZDUSSCGKSA-N 1 0 303.322 0.606 50 5 DCBARO C[N@+]12CCC3=C[C@H](O)[C@@H](O)[C@@H](c4cc5c(cc4C1)OCO5)[C@@H]32 ZINC000252441503 416334541 /nfs/dbraw/zinc/33/45/41/416334541.db2.gz ZCLCRBMIHQMBMN-IHXXTUNLSA-N 1 0 302.350 0.893 50 5 biogenic DCBARO O=[N+]([O-])c1ccc(N[C@H]2CC[N@H+](CCn3cncn3)C2)nc1 ZINC000072665279 191212025 /nfs/dbraw/zinc/21/20/25/191212025.db2.gz VLMHMCJPPOMFDR-NSHDSACASA-N 1 0 303.326 0.768 50 5 DCBARO CN(C[C@@H](O)CN1CC[NH+](C)CC1)c1ccccc1[N+](=O)[O-] ZINC000071893782 396123781 /nfs/dbraw/zinc/12/37/81/396123781.db2.gz DEDGGCZKNCMOTB-CYBMUJFWSA-N 1 0 308.382 0.639 50 5 DCBARO C[N+](C)(C)CCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 ZINC000008817101 395684862 /nfs/dbraw/zinc/68/48/62/395684862.db2.gz IIXPYHWBMHQGBQ-UHFFFAOYSA-O 1 0 308.402 0.785 50 5 biogenic DCBARO O=C(Cn1ccc([N+](=O)[O-])n1)N1CCC[C@H]([NH+]2CCCC2)C1 ZINC000096404803 395752862 /nfs/dbraw/zinc/75/28/62/395752862.db2.gz KIHJTORMICPRDR-LBPRGKRZSA-N 1 0 307.354 0.878 50 5 DCBARO O=C1C[C@H](N2CCC(O)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000215705326 545937346 /nfs/dbraw/zinc/93/73/46/545937346.db2.gz AROHXPHPBZKOAF-ZDUSSCGKSA-N 1 0 319.317 0.683 50 5 DCBARO C[NH+](C)C[C@@H](O)Cn1cc(Nc2ccncc2[N+](=O)[O-])cn1 ZINC000070009296 190847888 /nfs/dbraw/zinc/84/78/88/190847888.db2.gz NBWJZUYBUGEHJG-LLVKDONJSA-N 1 0 306.326 0.852 50 5 DCBARO C[NH+](C)CCN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000000181424 395679992 /nfs/dbraw/zinc/67/99/92/395679992.db2.gz PMZQGQSTVUSAED-CQSZACIVSA-N 1 0 306.322 0.923 50 5 DCBARO C[NH+](C)C1(CNC(=O)Cn2cnc([N+](=O)[O-])n2)CCCCCC1 ZINC000048245175 395811658 /nfs/dbraw/zinc/81/16/58/395811658.db2.gz UBVRSPJJSCFYTB-UHFFFAOYSA-N 1 0 324.385 0.957 50 5 DCBARO C[C@@H](C[N+](C)(C)C)OC(=O)c1ccc(S(=O)(=O)N(C)C)o1 ZINC000000180497 415125533 /nfs/dbraw/zinc/12/55/33/415125533.db2.gz DZMBBZMMJIGDGQ-JTQLQIEISA-N 1 0 319.403 0.781 50 5 DCBARO O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@H]3CCC[NH2+][C@@H]3C2)cc1 ZINC000221785315 664360520 /nfs/dbraw/zinc/36/05/20/664360520.db2.gz VCYQYGBSZGAZPV-ZWNOBZJWSA-N 1 0 311.363 0.967 50 5 DCBARO Cc1nn(CCC(=O)N2CC[N@@H+]3CCC[C@@H]3C2)cc1[N+](=O)[O-] ZINC000002777816 395681752 /nfs/dbraw/zinc/68/17/52/395681752.db2.gz ZYWBUIPAXPQFOV-GFCCVEGCSA-N 1 0 307.354 0.796 50 5 DCBARO CN(C[C@@H](O)CN1CC[NH+](C)CC1)c1ncccc1[N+](=O)[O-] ZINC000071893786 396123503 /nfs/dbraw/zinc/12/35/03/396123503.db2.gz AJKVBAGLVRIDQC-GFCCVEGCSA-N 1 0 309.370 0.034 50 5 DCBARO O=[N+]([O-])c1ccc(NCC[NH2+][C@H]2CCS(=O)(=O)C2)c(F)c1 ZINC000069421170 396078293 /nfs/dbraw/zinc/07/82/93/396078293.db2.gz WFWFZGAUKBBYAH-VIFPVBQESA-N 1 0 317.342 0.923 50 5 DCBARO C[N@+]12CCC3=C[C@H](O)[C@@H](O)[C@H](c4cc5c(cc4C1)OCO5)[C@@H]32 ZINC000252441502 416334635 /nfs/dbraw/zinc/33/46/35/416334635.db2.gz ZCLCRBMIHQMBMN-CRQORTERSA-N 1 0 302.350 0.893 50 5 DCBARO CCc1nn(C)c(N2CCC[N@@H+]([C@@H](C)CO)CC2)c1[N+](=O)[O-] ZINC000253431527 416334732 /nfs/dbraw/zinc/33/47/32/416334732.db2.gz RRUMRMVRIKGMJM-NSHDSACASA-N 1 0 311.386 0.784 50 5 DCBARO CC[NH+](CC)CCNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005250763 181221991 /nfs/dbraw/zinc/22/19/91/181221991.db2.gz ABSIUCRRLHIODZ-UHFFFAOYSA-N 1 0 308.338 0.991 50 5 DCBARO [NH3+]CCn1ncc2c1ncn(Cc1cccc([N+](=O)[O-])c1)c2=O ZINC000026421674 415168536 /nfs/dbraw/zinc/16/85/36/415168536.db2.gz OYRJCMKSBKFSBH-UHFFFAOYSA-N 1 0 314.305 0.508 50 5 DCBARO O=C1C[C@@H](N2CCC(O)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000215705382 545937271 /nfs/dbraw/zinc/93/72/71/545937271.db2.gz AROHXPHPBZKOAF-CYBMUJFWSA-N 1 0 319.317 0.683 50 5 DCBARO C[N@@H+]1CC[C@@]2(C1)CCCN(C(=O)Cn1cc([N+](=O)[O-])cn1)C2 ZINC000408523126 529801236 /nfs/dbraw/zinc/80/12/36/529801236.db2.gz PCXYKJOVBCJJSA-CQSZACIVSA-N 1 0 307.354 0.736 50 5 DCBARO C[NH+]1CCC(Nc2ccc(S(N)(=O)=O)c([N+](=O)[O-])c2)CC1 ZINC000408523882 530050480 /nfs/dbraw/zinc/05/04/80/530050480.db2.gz VVPPZTXGTGANMM-UHFFFAOYSA-N 1 0 314.367 0.748 50 5 DCBARO CCNc1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000005637579 181267189 /nfs/dbraw/zinc/26/71/89/181267189.db2.gz RROQODCMZSASRX-UHFFFAOYSA-N 1 0 316.383 0.867 50 5 DCBARO C[NH+](C)CCN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000000181425 395679917 /nfs/dbraw/zinc/67/99/17/395679917.db2.gz PMZQGQSTVUSAED-AWEZNQCLSA-N 1 0 306.322 0.923 50 5 DCBARO O=[N+]([O-])c1ccc(NCC[NH2+]CCO)cc1N1CCOCC1 ZINC000005018822 415134361 /nfs/dbraw/zinc/13/43/61/415134361.db2.gz BUBTXRFWTJOALI-UHFFFAOYSA-N 1 0 310.354 0.425 50 5 DCBARO Cc1cc(S(=O)(=O)N[C@@H]2CC[NH2+]C2)cc([N+](=O)[O-])c1F ZINC000095996588 415567370 /nfs/dbraw/zinc/56/73/70/415567370.db2.gz UKHPJKGXFNTYSR-MRVPVSSYSA-N 1 0 303.315 0.683 50 5 DCBARO Cc1cccc(N(C)C[C@@H](O)CN2CC[NH+](C)CC2)c1[N+](=O)[O-] ZINC000225505812 416327775 /nfs/dbraw/zinc/32/77/75/416327775.db2.gz DBFMERHUOWXEOJ-CQSZACIVSA-N 1 0 322.409 0.948 50 5 DCBARO C[N@@+]12CCC3=C[C@H](O)[C@@H](O)[C@@H](c4cc5c(cc4C1)OCO5)[C@@H]32 ZINC000253389872 256615429 /nfs/dbraw/zinc/61/54/29/256615429.db2.gz ZCLCRBMIHQMBMN-KMJFJPQNSA-N 1 0 302.350 0.893 50 5 biogenic DCBARO CN1CC[NH+](CC2CCN(c3ncc([N+](=O)[O-])cn3)CC2)CC1 ZINC000170595278 416027545 /nfs/dbraw/zinc/02/75/45/416027545.db2.gz VJCSLXAIPATRHJ-UHFFFAOYSA-N 1 0 320.397 0.849 50 5 DCBARO C[NH+]1CCN(CCCNC(=O)c2cc([N+](=O)[O-])ccc2N)CC1 ZINC000195566532 416326758 /nfs/dbraw/zinc/32/67/58/416326758.db2.gz VXWBGDHCRWGDHW-UHFFFAOYSA-N 1 0 321.381 0.544 50 5 DCBARO COC(=O)c1cnc(N(C)CC[N@H+](C)CCO)c([N+](=O)[O-])c1 ZINC000857760904 670945014 /nfs/dbraw/zinc/94/50/14/670945014.db2.gz VVDDOHHMMMMRAU-UHFFFAOYSA-N 1 0 312.326 0.137 50 5 DCBARO NC(=O)c1cc([N+](=O)[O-])cn(CCC[NH+]2CCCCC2)c1=O ZINC000195576194 201417292 /nfs/dbraw/zinc/41/72/92/201417292.db2.gz DUKKVTNBKAZSDE-UHFFFAOYSA-N 1 0 308.338 0.731 50 5 DCBARO Nc1nonc1C(=O)NCC[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000016401567 182044191 /nfs/dbraw/zinc/04/41/91/182044191.db2.gz YMBOMLIALYJLMI-UHFFFAOYSA-N 1 0 306.282 0.080 50 5 DCBARO O=[N+]([O-])c1ccc(NCC[NH2+][C@@H]2CCS(=O)(=O)C2)nc1 ZINC000069535016 396082110 /nfs/dbraw/zinc/08/21/10/396082110.db2.gz HECRXEGFQNTCQC-SECBINFHSA-N 1 0 300.340 0.178 50 5 DCBARO C[NH+](C)CC(=O)N1CCN(c2cccc(F)c2[N+](=O)[O-])CC1 ZINC000065625288 276776419 /nfs/dbraw/zinc/77/64/19/276776419.db2.gz ODSLMSWKPBWXKF-UHFFFAOYSA-N 1 0 310.329 0.944 50 5 DCBARO CN(C[C@H](O)CN1CC[NH+](C)CC1)c1ncccc1[N+](=O)[O-] ZINC000071893787 396123875 /nfs/dbraw/zinc/12/38/75/396123875.db2.gz AJKVBAGLVRIDQC-LBPRGKRZSA-N 1 0 309.370 0.034 50 5 DCBARO C[N@+]12CCC3=C[C@H](O)[C@@H](O)[C@H](c4cc5c(cc4C1)OCO5)[C@H]32 ZINC000252441501 256610699 /nfs/dbraw/zinc/61/06/99/256610699.db2.gz ZCLCRBMIHQMBMN-BDISVTLVSA-N 1 0 302.350 0.893 50 5 DCBARO C[NH+]1CCN(CC[C@H]2Oc3ccc([N+](=O)[O-])cc3NC2=O)CC1 ZINC000020405099 415153391 /nfs/dbraw/zinc/15/33/91/415153391.db2.gz GGMLKVXNCVOXDQ-CQSZACIVSA-N 1 0 320.349 0.932 50 5 DCBARO C[C@@H]1CC[C@H](C(N)=O)C[N@@H+]1Cc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000069929248 415406790 /nfs/dbraw/zinc/40/67/90/415406790.db2.gz LTDVKONBBHGZKG-SKDRFNHKSA-N 1 0 320.349 0.780 50 5 DCBARO O=C(c1cc([N+](=O)[O-])ccc1N1CC[NH2+]CC1)N1CCOCC1 ZINC000004687596 415127309 /nfs/dbraw/zinc/12/73/09/415127309.db2.gz YTABYOLRZCJUAF-UHFFFAOYSA-N 1 0 320.349 0.477 50 5 DCBARO [NH3+]C[C@@H](NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-])C1CC1 ZINC000124630232 415853051 /nfs/dbraw/zinc/85/30/51/415853051.db2.gz BICOASVULRWGNK-SECBINFHSA-N 1 0 303.315 0.750 50 5 DCBARO Nc1nc(NCCC[NH3+])nc(NC[C@@H]2CCCO2)c1[N+](=O)[O-] ZINC000005163251 181212602 /nfs/dbraw/zinc/21/26/02/181212602.db2.gz VKNHCBLDQDFHRJ-QMMMGPOBSA-N 1 0 311.346 0.319 50 5 DCBARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)CCn1cc([N+](=O)[O-])cn1 ZINC000239539277 238157446 /nfs/dbraw/zinc/15/74/46/238157446.db2.gz AWBRKPZLEWYTQI-NEPJUHHUSA-N 1 0 307.354 0.877 50 5 DCBARO CN1C=C(C(=O)NCCC[N+]2(C)CCOCC2)C=C/C1=C\N=O ZINC000137049914 395949534 /nfs/dbraw/zinc/94/95/34/395949534.db2.gz VRWYMKDCOPMPCD-NTCAYCPXSA-O 1 0 321.401 0.963 50 5 DCBARO C[N@@H+]1CCC[C@@H]1[C@H]1COCCN1C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000575788615 417547193 /nfs/dbraw/zinc/54/71/93/417547193.db2.gz RCBNAKKCXPUITB-CHWSQXEVSA-N 1 0 323.353 0.113 50 5 DCBARO O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC3(C[NH2+]C3)CC2)cc1 ZINC000725375243 685320745 /nfs/dbraw/zinc/32/07/45/685320745.db2.gz SUVUMEKWFDLZCT-UHFFFAOYSA-N 1 0 311.363 0.969 50 5 DCBARO Nc1cc(N2CC[NH+]([C@H]3CCC[C@@H]3O)CC2)ncc1[N+](=O)[O-] ZINC000952992374 685602947 /nfs/dbraw/zinc/60/29/47/685602947.db2.gz LKRNSWCGQDCAAP-AAEUAGOBSA-N 1 0 307.354 0.607 50 5 DCBARO Cc1nc(N2CCOCC2)nc(OCC[NH+](C)C)c1[N+](=O)[O-] ZINC000004981962 134467360 /nfs/dbraw/zinc/46/73/60/134467360.db2.gz QFBCOKFMONDKOI-UHFFFAOYSA-N 1 0 311.342 0.470 50 5 DCBARO Cc1ccnc(N(C)C[C@@H](O)CN2CC[NH+](C)CC2)c1[N+](=O)[O-] ZINC000096406530 302268886 /nfs/dbraw/zinc/26/88/86/302268886.db2.gz GCUPVDGLLCMQIB-CYBMUJFWSA-N 1 0 323.397 0.343 50 5 DCBARO C[NH+](C)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCC2)n1 ZINC000005031583 181193664 /nfs/dbraw/zinc/19/36/64/181193664.db2.gz NJMKRABQUHBKIG-UHFFFAOYSA-N 1 0 309.374 0.931 50 5 DCBARO CC[N+](C)(C)CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 ZINC000005884570 181293295 /nfs/dbraw/zinc/29/32/95/181293295.db2.gz RODAVKPSQGQLME-UHFFFAOYSA-O 1 0 308.402 0.785 50 5 DCBARO C[N@@H+]1CCC[C@H]1[C@@H]1COCCN1C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000575788618 417548192 /nfs/dbraw/zinc/54/81/92/417548192.db2.gz RCBNAKKCXPUITB-STQMWFEESA-N 1 0 323.353 0.113 50 5 DCBARO C[N@@H+]1CCC[C@]2(CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1 ZINC000356253408 257235882 /nfs/dbraw/zinc/23/58/82/257235882.db2.gz KOMCENDBQBFDQP-AWEZNQCLSA-N 1 0 307.354 0.736 50 5 DCBARO CN1C=C(C(=O)NCC[N+]2(C)CCOCC2)C=C/C1=C/N=O ZINC000033896329 395717566 /nfs/dbraw/zinc/71/75/66/395717566.db2.gz ZITUEDYNASUNOX-KAMYIIQDSA-O 1 0 307.374 0.573 50 5 DCBARO CCc1nn(C)c(N2CCC[N@@H+]([C@H](C)CO)CC2)c1[N+](=O)[O-] ZINC000253431525 416334784 /nfs/dbraw/zinc/33/47/84/416334784.db2.gz RRUMRMVRIKGMJM-LLVKDONJSA-N 1 0 311.386 0.784 50 5 DCBARO C[C@H]1CC[C@H](C(N)=O)C[N@@H+]1Cc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000069929251 278380751 /nfs/dbraw/zinc/38/07/51/278380751.db2.gz LTDVKONBBHGZKG-CABZTGNLSA-N 1 0 320.349 0.780 50 5 DCBARO CS(=O)(=O)N1CC[C@H](C[NH2+]Cc2cccc([N+](=O)[O-])c2)C1 ZINC000095435707 185364979 /nfs/dbraw/zinc/36/49/79/185364979.db2.gz QDZRFACKRJEPBJ-GFCCVEGCSA-N 1 0 313.379 0.966 50 5 DCBARO O=[N+]([O-])c1cnn(CC[NH+]2CCC(Cn3ccnn3)CC2)c1 ZINC000155866510 186118768 /nfs/dbraw/zinc/11/87/68/186118768.db2.gz UGIUYSUDQKENGK-UHFFFAOYSA-N 1 0 305.342 0.795 50 5 DCBARO C[NH+]1CCN(CC[C@@H]2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1 ZINC000020405111 415154796 /nfs/dbraw/zinc/15/47/96/415154796.db2.gz GBOHLOVZXPKZEE-ZDUSSCGKSA-N 1 0 320.349 0.932 50 5 DCBARO [NH3+]C[C@H](NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-])C1CC1 ZINC000124630037 395901650 /nfs/dbraw/zinc/90/16/50/395901650.db2.gz BICOASVULRWGNK-VIFPVBQESA-N 1 0 303.315 0.750 50 5 DCBARO O=[N+]([O-])c1ccc([C@H](O)C[NH2+]CCCN2CCOCC2)cc1 ZINC000004992049 395682666 /nfs/dbraw/zinc/68/26/66/395682666.db2.gz VZUQUMDNLRNNDP-OAHLLOKOSA-N 1 0 309.366 0.940 50 5 DCBARO Nc1nc(NCCC[NH3+])nc(NC[C@H]2CCCO2)c1[N+](=O)[O-] ZINC000005163249 181212569 /nfs/dbraw/zinc/21/25/69/181212569.db2.gz VKNHCBLDQDFHRJ-MRVPVSSYSA-N 1 0 311.346 0.319 50 5 DCBARO C[NH+](C)CCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000005637452 181267349 /nfs/dbraw/zinc/26/73/49/181267349.db2.gz ZDZWHZMMXKAMJE-UHFFFAOYSA-N 1 0 302.356 0.606 50 5 DCBARO Nc1nonc1C(=O)NCC[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000016399850 415154722 /nfs/dbraw/zinc/15/47/22/415154722.db2.gz ZQTZQIPBOHJJRN-UHFFFAOYSA-N 1 0 306.282 0.080 50 5 DCBARO CN(C)S(=O)(=O)c1ccc(C(=O)OCC[N+](C)(C)C)o1 ZINC000000495727 395680413 /nfs/dbraw/zinc/68/04/13/395680413.db2.gz OMSVFYFWVSZWNG-UHFFFAOYSA-N 1 0 305.376 0.393 50 5 DCBARO C[C@H]1CC[C@@H](C(N)=O)C[N@@H+]1Cc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000069929257 415405377 /nfs/dbraw/zinc/40/53/77/415405377.db2.gz LTDVKONBBHGZKG-JOYOIKCWSA-N 1 0 320.349 0.780 50 5 DCBARO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC2(C[NH2+]C2)CC1 ZINC000725372961 685320385 /nfs/dbraw/zinc/32/03/85/685320385.db2.gz FBLFRWITBBRDAT-UHFFFAOYSA-N 1 0 311.363 0.969 50 5 DCBARO Nc1cc(N2CC[NH+]([C@@H]3CCC[C@@H]3O)CC2)ncc1[N+](=O)[O-] ZINC000952992377 685602687 /nfs/dbraw/zinc/60/26/87/685602687.db2.gz LKRNSWCGQDCAAP-YPMHNXCESA-N 1 0 307.354 0.607 50 5 DCBARO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)CCn1cc([N+](=O)[O-])cn1 ZINC000071904564 396124694 /nfs/dbraw/zinc/12/46/94/396124694.db2.gz AWBRKPZLEWYTQI-NWDGAFQWSA-N 1 0 307.354 0.877 50 5 DCBARO C[NH+](C)CCNC(=O)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000008991454 415146627 /nfs/dbraw/zinc/14/66/27/415146627.db2.gz IBSIVNHCUBFWHQ-UHFFFAOYSA-N 1 0 321.381 0.884 50 5 DCBARO O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@H]2CCC[NH2+][C@@H]2C1 ZINC000221791799 664360623 /nfs/dbraw/zinc/36/06/23/664360623.db2.gz WWUNEWVADWYIKB-GHMZBOCLSA-N 1 0 311.363 0.967 50 5 DCBARO COC(=O)c1ccc([N+](=O)[O-])c(N2CC([NH2+][C@H]3CCOC3)C2)n1 ZINC000952877573 768942023 /nfs/dbraw/zinc/94/20/23/768942023.db2.gz SCGHHYCPPKOXBA-VIFPVBQESA-N 1 0 322.321 0.344 50 5 DCBARO C[NH+](C)CCCNc1ncnc(N2CCOCC2)c1[N+](=O)[O-] ZINC000004656440 134462106 /nfs/dbraw/zinc/46/21/06/134462106.db2.gz VENUYPKKVKVPJR-UHFFFAOYSA-N 1 0 310.358 0.585 50 5 DCBARO Cc1nn(CCC(=O)N2CC[N@@H+]3CCC[C@H]3C2)cc1[N+](=O)[O-] ZINC000002777815 395681756 /nfs/dbraw/zinc/68/17/56/395681756.db2.gz ZYWBUIPAXPQFOV-LBPRGKRZSA-N 1 0 307.354 0.796 50 5 DCBARO [NH3+][C@@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]12 ZINC000225350163 395859298 /nfs/dbraw/zinc/85/92/98/395859298.db2.gz BHIJHWKKUURTBD-JIMOISOXSA-N 1 0 311.363 0.953 50 5 DCBARO O=[N+]([O-])c1cc(F)c(N2CCOCC2)cc1N1CC[NH2+]CC1 ZINC000004819024 275033688 /nfs/dbraw/zinc/03/36/88/275033688.db2.gz NHHLJCUYBZGSFN-UHFFFAOYSA-N 1 0 310.329 0.980 50 5 DCBARO CN1C=C(C(=O)NCCC[N+]2(C)CCOCC2)C=C/C1=C/N=O ZINC000038167947 395731472 /nfs/dbraw/zinc/73/14/72/395731472.db2.gz VRWYMKDCOPMPCD-QINSGFPZSA-O 1 0 321.401 0.963 50 5 DCBARO O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@@H]3CCC[NH2+][C@@H]3C2)cc1 ZINC000221785256 664360299 /nfs/dbraw/zinc/36/02/99/664360299.db2.gz VCYQYGBSZGAZPV-GXFFZTMASA-N 1 0 311.363 0.967 50 5 DCBARO CS(=O)(=O)N1CC[C@@H](C[NH2+]Cc2cccc([N+](=O)[O-])c2)C1 ZINC000095435708 185364880 /nfs/dbraw/zinc/36/48/80/185364880.db2.gz QDZRFACKRJEPBJ-LBPRGKRZSA-N 1 0 313.379 0.966 50 5 DCBARO C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004899591 181170282 /nfs/dbraw/zinc/17/02/82/181170282.db2.gz WUOZBACYMYYTOQ-CABZTGNLSA-N 1 0 306.322 0.872 50 5 DCBARO Cc1ccnc(N2CCN(C[C@H](O)C[NH+](C)C)CC2)c1[N+](=O)[O-] ZINC000585092002 766278069 /nfs/dbraw/zinc/27/80/69/766278069.db2.gz AEEYDPNCJFLAEU-CYBMUJFWSA-N 1 0 323.397 0.343 50 5 DCBARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)CCn1cc([N+](=O)[O-])cn1 ZINC000071904563 396124636 /nfs/dbraw/zinc/12/46/36/396124636.db2.gz AWBRKPZLEWYTQI-VXGBXAGGSA-N 1 0 307.354 0.877 50 5 DCBARO Nc1cc(N2CC[NH+]([C@H]3CCC[C@H]3O)CC2)ncc1[N+](=O)[O-] ZINC000952992376 685602593 /nfs/dbraw/zinc/60/25/93/685602593.db2.gz LKRNSWCGQDCAAP-WCQYABFASA-N 1 0 307.354 0.607 50 5 DCBARO CN1C=C(C(=O)NCC[N+]2(C)CCOCC2)C=C/C1=C\N=O ZINC000135772922 395942518 /nfs/dbraw/zinc/94/25/18/395942518.db2.gz ZITUEDYNASUNOX-SDNWHVSQSA-O 1 0 307.374 0.573 50 5 DCBARO Cc1cc(S(=O)(=O)N[C@H]2CC[NH2+]C2)cc([N+](=O)[O-])c1F ZINC000095996589 415567946 /nfs/dbraw/zinc/56/79/46/415567946.db2.gz UKHPJKGXFNTYSR-QMMMGPOBSA-N 1 0 303.315 0.683 50 5 DCBARO C[C@@H]1CCC[N@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)[C@@H]1CCO ZINC000585094501 416518566 /nfs/dbraw/zinc/51/85/66/416518566.db2.gz SSTCKZSUPSTXBY-KWCYVHTRSA-N 1 0 312.370 0.635 50 5 DCBARO Cc1ccnc(N2CCN(C[C@@H](O)C[NH+](C)C)CC2)c1[N+](=O)[O-] ZINC000585092003 766278093 /nfs/dbraw/zinc/27/80/93/766278093.db2.gz AEEYDPNCJFLAEU-ZDUSSCGKSA-N 1 0 323.397 0.343 50 5 DCBARO COC(=O)c1ccc([N+](=O)[O-])c(N2CC([NH2+][C@@H]3CCOC3)C2)n1 ZINC000952877572 768941959 /nfs/dbraw/zinc/94/19/59/768941959.db2.gz SCGHHYCPPKOXBA-SECBINFHSA-N 1 0 322.321 0.344 50 5 DCBARO O=C(Cn1ccc([N+](=O)[O-])n1)N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000096404804 395752837 /nfs/dbraw/zinc/75/28/37/395752837.db2.gz KIHJTORMICPRDR-GFCCVEGCSA-N 1 0 307.354 0.878 50 5 DCBARO CN(C[C@H](O)CN1CC[NH+](C)CC1)c1ccccc1[N+](=O)[O-] ZINC000071893783 396123843 /nfs/dbraw/zinc/12/38/43/396123843.db2.gz DEDGGCZKNCMOTB-ZDUSSCGKSA-N 1 0 308.382 0.639 50 5 DCBARO CN(C)S(=O)(=O)c1ccc(C(=O)OCCC[N+](C)(C)C)o1 ZINC000004131574 181077180 /nfs/dbraw/zinc/07/71/80/181077180.db2.gz KLMHTTILFAOMCT-UHFFFAOYSA-N 1 0 319.403 0.783 50 5 DCBARO [NH3+][C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]12 ZINC000230141917 395878533 /nfs/dbraw/zinc/87/85/33/395878533.db2.gz BHIJHWKKUURTBD-ZWKOPEQDSA-N 1 0 311.363 0.953 50 5 DCBARO O=[N+]([O-])c1cnn(C[C@H](O)C[N@@H+](CCO)C2CCCCC2)c1 ZINC000084335601 545700475 /nfs/dbraw/zinc/70/04/75/545700475.db2.gz WSLHJEOSTTWBEO-CQSZACIVSA-N 1 0 312.370 0.779 50 5 DCBARO C[NH2+]CCCNS(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1 ZINC000095996581 415568893 /nfs/dbraw/zinc/56/88/93/415568893.db2.gz VDWDMDKOAHTHOH-UHFFFAOYSA-N 1 0 305.331 0.930 50 5 DCBARO C[N@@H+]1CCC[C@H]1[C@H]1COCCN1C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000575788617 417546606 /nfs/dbraw/zinc/54/66/06/417546606.db2.gz RCBNAKKCXPUITB-QWHCGFSZSA-N 1 0 323.353 0.113 50 5 DCBARO Nc1cc(N2CC[NH+]([C@@H]3CCC[C@H]3O)CC2)ncc1[N+](=O)[O-] ZINC000952992375 685602709 /nfs/dbraw/zinc/60/27/09/685602709.db2.gz LKRNSWCGQDCAAP-DGCLKSJQSA-N 1 0 307.354 0.607 50 5 DCBARO O=[N+]([O-])c1cnn(CC[N@@H+]2CCCN(c3ncccn3)CC2)c1 ZINC000084613422 545702422 /nfs/dbraw/zinc/70/24/22/545702422.db2.gz ASLGLVYFKJGECO-UHFFFAOYSA-N 1 0 317.353 0.794 50 5 DCBARO O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@@H]2CCC[NH2+][C@@H]2C1 ZINC000221791749 664360176 /nfs/dbraw/zinc/36/01/76/664360176.db2.gz WWUNEWVADWYIKB-WDEREUQCSA-N 1 0 311.363 0.967 50 5 DCBARO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC3(C2)CC[NH2+]CC3)cc1 ZINC000725375400 667143061 /nfs/dbraw/zinc/14/30/61/667143061.db2.gz ZAKPJZUQLUCMFN-UHFFFAOYSA-N 1 0 311.363 0.969 50 5 DCBARO O=[N+]([O-])c1ccc(N[C@@H]2CC[N@H+](CCn3cncn3)C2)nc1 ZINC000072665278 285135498 /nfs/dbraw/zinc/13/54/98/285135498.db2.gz VLMHMCJPPOMFDR-LLVKDONJSA-N 1 0 303.326 0.768 50 5 DCBARO [NH3+][C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]12 ZINC000225350087 395858741 /nfs/dbraw/zinc/85/87/41/395858741.db2.gz BHIJHWKKUURTBD-TVYUQYBPSA-N 1 0 311.363 0.953 50 5 DCBARO C[C@@H]1CCC[N@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)[C@H]1CCO ZINC000585094503 416517962 /nfs/dbraw/zinc/51/79/62/416517962.db2.gz SSTCKZSUPSTXBY-XBFCOCLRSA-N 1 0 312.370 0.635 50 5 DCBARO CC[NH+](CC)CCNC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000005251499 181222469 /nfs/dbraw/zinc/22/24/69/181222469.db2.gz NUXBEATVJSFLIU-UHFFFAOYSA-N 1 0 308.338 0.991 50 5 DCBARO O=C(c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000004687594 415127829 /nfs/dbraw/zinc/12/78/29/415127829.db2.gz PLQKRKODRQRDGR-UHFFFAOYSA-N 1 0 320.349 0.477 50 5 DCBARO