smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)NCC[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000069772304 382688900 /nfs/dbraw/zinc/68/89/00/382688900.db2.gz KOKBNIGWDUTWCJ-UHFFFAOYSA-N 1 2 309.395 -0.376 50 30 DBEALO CCn1nc2c(cc1=O)C[N@@H+](CC(=O)N(C)CCC#N)CC2 ZINC000076064287 374490876 /nfs/dbraw/zinc/49/08/76/374490876.db2.gz KTEKVPTXCOGXOA-UHFFFAOYSA-N 1 2 303.366 -0.007 50 30 DBEALO CCn1nc2c(cc1=O)C[N@H+](CC(=O)N(C)CCC#N)CC2 ZINC000076064287 374490880 /nfs/dbraw/zinc/49/08/80/374490880.db2.gz KTEKVPTXCOGXOA-UHFFFAOYSA-N 1 2 303.366 -0.007 50 30 DBEALO C=C(C)CN1CC[NH+](C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 ZINC000061721256 184185986 /nfs/dbraw/zinc/18/59/86/184185986.db2.gz NSJSPBOKFGLIFU-CYBMUJFWSA-N 1 2 324.425 -0.129 50 30 DBEALO Cc1[nH]c(C[N@H+]2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cc1C#N ZINC000584895786 382345957 /nfs/dbraw/zinc/34/59/57/382345957.db2.gz ZIZKUWVCJMPCGF-CYBMUJFWSA-N 1 2 301.350 -0.320 50 30 DBEALO Cc1[nH]c(C[N@@H+]2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cc1C#N ZINC000584895786 382345961 /nfs/dbraw/zinc/34/59/61/382345961.db2.gz ZIZKUWVCJMPCGF-CYBMUJFWSA-N 1 2 301.350 -0.320 50 30 DBEALO N#Cc1ccc(OC[C@H](O)C[NH+]2CCN(CCO)CC2)cc1 ZINC000022876227 182339467 /nfs/dbraw/zinc/33/94/67/182339467.db2.gz VTGLQKXOALZARY-OAHLLOKOSA-N 1 2 305.378 -0.092 50 30 DBEALO N#CCC[C@@H](C#N)CN1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000022933921 182341871 /nfs/dbraw/zinc/34/18/71/182341871.db2.gz GPYOCCVGLUKJSZ-HNNXBMFYSA-N 1 2 319.409 -0.094 50 30 DBEALO CC(=O)N1CC[NH+]([C@H]2CN(CC(=O)NCC#N)C[C@H]2C)CC1 ZINC000076055919 380110259 /nfs/dbraw/zinc/11/02/59/380110259.db2.gz IVHBOVWBRIETCC-OCCSQVGLSA-N 1 2 307.398 -0.889 50 30 DBEALO C=CCNC(=O)C[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000014279792 380986669 /nfs/dbraw/zinc/98/66/69/380986669.db2.gz IZAFUXFVHCEFOI-UHFFFAOYSA-N 1 2 315.381 -0.213 50 30 DBEALO C=C(C)CN1CC[NH+](C[C@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 ZINC000061721255 184185965 /nfs/dbraw/zinc/18/59/65/184185965.db2.gz NSJSPBOKFGLIFU-ZDUSSCGKSA-N 1 2 324.425 -0.129 50 30 DBEALO N#Cc1cccc(S(=O)(=O)NC2CC[NH+](CC(N)=O)CC2)c1 ZINC000048261556 411792050 /nfs/dbraw/zinc/79/20/50/411792050.db2.gz BFMYLGCUOSSESI-UHFFFAOYSA-N 1 2 322.390 -0.214 50 30 DBEALO CC#CCCN1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000155098555 337383327 /nfs/dbraw/zinc/38/33/27/337383327.db2.gz JYBOHHGDMYJZRM-UHFFFAOYSA-N 1 2 314.455 -0.490 50 30 DBEALO C=C(CN(CC[NH+]1CCOCC1)CC(=O)OC)C(=O)OCC ZINC000585116600 977397888 /nfs/dbraw/zinc/39/78/88/977397888.db2.gz CGCFTVKKOGTSFO-UHFFFAOYSA-N 1 2 314.382 -0.087 50 30 DBEALO C=CCN1C(=O)NC(=O)C(=CNCC[NH+]2CCOCC2)C1=O ZINC000020023611 182179956 /nfs/dbraw/zinc/17/99/56/182179956.db2.gz CTVRLIFYYQKYLB-ZHACJKMWSA-N 1 2 308.338 -0.944 50 30 DBEALO N#Cc1ccnc(N2CC[NH+](CC(=O)N3CCNC3=O)CC2)c1 ZINC000029445690 382637580 /nfs/dbraw/zinc/63/75/80/382637580.db2.gz FZBBKYNDMLKZOD-UHFFFAOYSA-N 1 2 314.349 -0.373 50 30 DBEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2CCCCO2)CC1 ZINC000157726019 197210904 /nfs/dbraw/zinc/21/09/04/197210904.db2.gz VRVFBFXDNFEOLI-AWEZNQCLSA-N 1 2 307.394 -0.161 50 30 DBEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2CCCCO2)CC1 ZINC000157726019 197210905 /nfs/dbraw/zinc/21/09/05/197210905.db2.gz VRVFBFXDNFEOLI-AWEZNQCLSA-N 1 2 307.394 -0.161 50 30 DBEALO C[C@@H]1C[NH+](CCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H](C)O1 ZINC000044896837 411773059 /nfs/dbraw/zinc/77/30/59/411773059.db2.gz HOKCJFJTDZHDJK-GHMZBOCLSA-N 1 2 321.381 -0.523 50 30 DBEALO N#Cc1ncn(CC(=O)N2CC[NH+](Cc3ccccn3)CC2)n1 ZINC000332260633 526798479 /nfs/dbraw/zinc/79/84/79/526798479.db2.gz GCDABEZLNOXGMI-UHFFFAOYSA-N 1 2 311.349 -0.111 50 30 DBEALO C#CCN1CCN(c2nccnc2N2CC[NH+](CC#C)CC2)CC1 ZINC000097379700 374290728 /nfs/dbraw/zinc/29/07/28/374290728.db2.gz HWRKTEZHAFAEPF-UHFFFAOYSA-N 1 2 324.432 -0.013 50 30 DBEALO COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)C[NH+]2CCOCC2)c1 ZINC000025248366 284516847 /nfs/dbraw/zinc/51/68/47/284516847.db2.gz MBPKYKDIYRANBR-ZDUSSCGKSA-N 1 2 321.333 -0.800 50 30 DBEALO O=C(NC[C@H]1C[NH+]2CCN1CC2)c1cn(C2CCOCC2)nn1 ZINC000329584738 378491855 /nfs/dbraw/zinc/49/18/55/378491855.db2.gz QXKUNXFGJVGFLF-ZDUSSCGKSA-N 1 2 320.397 -0.066 50 30 DBEALO CNC(=O)NC(=O)C[N@@H+]1CCCN(c2ncccc2C#N)CC1 ZINC000058442063 184118796 /nfs/dbraw/zinc/11/87/96/184118796.db2.gz DXUJFMGUKWLJJA-UHFFFAOYSA-N 1 2 316.365 -0.079 50 30 DBEALO CNC(=O)NC(=O)C[N@H+]1CCCN(c2ncccc2C#N)CC1 ZINC000058442063 184118797 /nfs/dbraw/zinc/11/87/97/184118797.db2.gz DXUJFMGUKWLJJA-UHFFFAOYSA-N 1 2 316.365 -0.079 50 30 DBEALO CNC(=O)NC(=O)[C@H](C)[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000029445127 382637419 /nfs/dbraw/zinc/63/74/19/382637419.db2.gz LGWMXPKNBBNQRU-NSHDSACASA-N 1 2 316.365 -0.081 50 30 DBEALO COc1ccnc(N2CC[NH+](CC(=O)N(C)CCC#N)CC2)n1 ZINC000058202112 524841357 /nfs/dbraw/zinc/84/13/57/524841357.db2.gz BQOQCRHNNPQUAL-UHFFFAOYSA-N 1 2 318.381 -0.021 50 30 DBEALO C=CCN1C(=O)C(=CNCC[NH+]2CCOCC2)C(=O)NC1=S ZINC000019995171 182175579 /nfs/dbraw/zinc/17/55/79/182175579.db2.gz MCEVTDAHQHDVDJ-ZHACJKMWSA-N 1 2 324.406 -0.779 50 30 DBEALO CNC(=O)NC(=O)C[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000089391575 380148037 /nfs/dbraw/zinc/14/80/37/380148037.db2.gz PEASDDQDOSABQH-UHFFFAOYSA-N 1 2 302.338 -0.469 50 30 DBEALO Nc1[nH+]c(/C(=N\[O-])C(=O)NCCC[NH+]2CCOCC2)cs1 ZINC000020028326 527541248 /nfs/dbraw/zinc/54/12/48/527541248.db2.gz VUVLHTSSXAZTLK-MHWRWJLKSA-N 1 2 313.383 -0.258 50 30 DBEALO C=CCNC(=O)C[NH+]1CCN(c2nccn3cnnc23)CC1 ZINC000072289786 191108256 /nfs/dbraw/zinc/10/82/56/191108256.db2.gz WPCCUBFIQJTFRP-UHFFFAOYSA-N 1 2 301.354 -0.452 50 30 DBEALO Cn1nc2c(cc1=O)C[N@@H+](CC(=O)N[C@@](C)(C#N)C1CC1)CC2 ZINC000072302459 191115792 /nfs/dbraw/zinc/11/57/92/191115792.db2.gz DANRBJWYLVHSFA-INIZCTEOSA-N 1 2 315.377 -0.053 50 30 DBEALO Cn1nc2c(cc1=O)C[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)CC2 ZINC000072302459 191115794 /nfs/dbraw/zinc/11/57/94/191115794.db2.gz DANRBJWYLVHSFA-INIZCTEOSA-N 1 2 315.377 -0.053 50 30 DBEALO N#Cc1c(N)n(CC[NH+]2CCOCC2)c2nc(C#N)c(C#N)nc12 ZINC000019902559 182162471 /nfs/dbraw/zinc/16/24/71/182162471.db2.gz XBLUNTUSMHGKPO-UHFFFAOYSA-N 1 2 322.332 -0.039 50 30 DBEALO CS(=O)(=O)NCCNc1[nH+]cnc2c1cnn2CCC#N ZINC000097200076 374759765 /nfs/dbraw/zinc/75/97/65/374759765.db2.gz MBKZQWCIXOYNPC-UHFFFAOYSA-N 1 2 309.355 -0.299 50 30 DBEALO Cc1ccc(C#N)c(N2CCO[C@H](C[N@@H+](C)CC(N)=O)C2)n1 ZINC000253397824 186306632 /nfs/dbraw/zinc/30/66/32/186306632.db2.gz BKFXMUQYGRRWQE-CYBMUJFWSA-N 1 2 303.366 -0.116 50 30 DBEALO Cc1ccc(C#N)c(N2CCO[C@H](C[N@H+](C)CC(N)=O)C2)n1 ZINC000253397824 186306633 /nfs/dbraw/zinc/30/66/33/186306633.db2.gz BKFXMUQYGRRWQE-CYBMUJFWSA-N 1 2 303.366 -0.116 50 30 DBEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CNC(N)=O)CC2)cc1 ZINC000023624028 182364623 /nfs/dbraw/zinc/36/46/23/182364623.db2.gz LFONWRDQMCGWOE-UHFFFAOYSA-N 1 2 301.350 -0.129 50 30 DBEALO C=CCN1C(=O)NC(=O)C(=C(C)NCC[NH+]2CCOCC2)C1=O ZINC000000531699 375520215 /nfs/dbraw/zinc/52/02/15/375520215.db2.gz HNQYUZRZZMHSBG-VAWYXSNFSA-N 1 2 322.365 -0.553 50 30 DBEALO NS(=O)(=O)N1CC[NH+](Cc2ccc(C#CCO)s2)CC1 ZINC000215819793 378408464 /nfs/dbraw/zinc/40/84/64/378408464.db2.gz XTSGFYCQZUCUIH-UHFFFAOYSA-N 1 2 315.420 -0.587 50 30 DBEALO CNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000029445123 382637629 /nfs/dbraw/zinc/63/76/29/382637629.db2.gz LGWMXPKNBBNQRU-LLVKDONJSA-N 1 2 316.365 -0.081 50 30 DBEALO C=CCNC(=O)[C@@H](C)[NH+]1CCN(C(=O)N2CCOCC2)CC1 ZINC000024980606 518913103 /nfs/dbraw/zinc/91/31/03/518913103.db2.gz VWBYFGIXTKRNAY-CYBMUJFWSA-N 1 2 310.398 -0.253 50 30 DBEALO C=CCNC(=O)[C@H](C)[NH+]1CCN(C(=O)N2CCOCC2)CC1 ZINC000024980611 518923933 /nfs/dbraw/zinc/92/39/33/518923933.db2.gz VWBYFGIXTKRNAY-ZDUSSCGKSA-N 1 2 310.398 -0.253 50 30 DBEALO Cn1c(NCC(C)(C)[NH+]2CCOCC2)c(C#N)c(=O)n(C)c1=O ZINC000014159389 374897584 /nfs/dbraw/zinc/89/75/84/374897584.db2.gz CAWYLNTUGGUONL-UHFFFAOYSA-N 1 2 321.381 -0.522 50 30 DBEALO C#CCNC(=O)CN1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC000029679833 378634022 /nfs/dbraw/zinc/63/40/22/378634022.db2.gz UHGOJZDMULCURA-HNNXBMFYSA-N 1 2 320.437 -0.246 50 30 DBEALO N#Cc1ccc(S(=O)(=O)NC2CC[NH+](CC(N)=O)CC2)cc1 ZINC000048311435 190676208 /nfs/dbraw/zinc/67/62/08/190676208.db2.gz BURCKWHLRLDMMB-UHFFFAOYSA-N 1 2 322.390 -0.214 50 30 DBEALO Cc1ccc(C#N)c(N2CCO[C@@H](C[N@@H+](C)CC(N)=O)C2)n1 ZINC000253397827 186306285 /nfs/dbraw/zinc/30/62/85/186306285.db2.gz BKFXMUQYGRRWQE-ZDUSSCGKSA-N 1 2 303.366 -0.116 50 30 DBEALO Cc1ccc(C#N)c(N2CCO[C@@H](C[N@H+](C)CC(N)=O)C2)n1 ZINC000253397827 186306287 /nfs/dbraw/zinc/30/62/87/186306287.db2.gz BKFXMUQYGRRWQE-ZDUSSCGKSA-N 1 2 303.366 -0.116 50 30 DBEALO CC(=O)N1CC[NH+]([C@@H]2CN(CC(=O)NCC#N)C[C@H]2C)CC1 ZINC000107058371 382380349 /nfs/dbraw/zinc/38/03/49/382380349.db2.gz IVHBOVWBRIETCC-TZMCWYRMSA-N 1 2 307.398 -0.889 50 30 DBEALO N#Cc1ccnc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c1 ZINC000029443748 382637695 /nfs/dbraw/zinc/63/76/95/382637695.db2.gz YRIGWLVVFJABRP-UHFFFAOYSA-N 1 2 315.377 -0.066 50 30 DBEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2CCCCO2)CC1 ZINC000157726191 197210854 /nfs/dbraw/zinc/21/08/54/197210854.db2.gz VRVFBFXDNFEOLI-CQSZACIVSA-N 1 2 307.394 -0.161 50 30 DBEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H]2CCCCO2)CC1 ZINC000157726191 197210856 /nfs/dbraw/zinc/21/08/56/197210856.db2.gz VRVFBFXDNFEOLI-CQSZACIVSA-N 1 2 307.394 -0.161 50 30 DBEALO C=CCN1C(=O)NC(=O)C(=C(C)NN2CC[NH+](C)CC2)C1=O ZINC000016956515 182065839 /nfs/dbraw/zinc/06/58/39/182065839.db2.gz KXBKQSDMCXTONB-KHPPLWFESA-N 1 2 307.354 -0.519 50 30 DBEALO Cn1nc2c(cc1=O)C[N@@H+](CC(=O)N[C@](C)(C#N)C1CC1)CC2 ZINC000072302458 191115012 /nfs/dbraw/zinc/11/50/12/191115012.db2.gz DANRBJWYLVHSFA-MRXNPFEDSA-N 1 2 315.377 -0.053 50 30 DBEALO Cn1nc2c(cc1=O)C[N@H+](CC(=O)N[C@](C)(C#N)C1CC1)CC2 ZINC000072302458 191115015 /nfs/dbraw/zinc/11/50/15/191115015.db2.gz DANRBJWYLVHSFA-MRXNPFEDSA-N 1 2 315.377 -0.053 50 30 DBEALO CC(=O)N1CC[NH+]([C@H]2CN(CC(=O)NCC#N)C[C@@H]2C)CC1 ZINC000076055924 380111475 /nfs/dbraw/zinc/11/14/75/380111475.db2.gz IVHBOVWBRIETCC-JSGCOSHPSA-N 1 2 307.398 -0.889 50 30 DBEALO CC#CCN1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000096424238 392440671 /nfs/dbraw/zinc/44/06/71/392440671.db2.gz QOSVMRWJLMGAHC-UHFFFAOYSA-N 1 2 300.428 -0.881 50 30 DBEALO C[C@@H]1C[N@@H+](CCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H](C)O1 ZINC000044896833 411773714 /nfs/dbraw/zinc/77/37/14/411773714.db2.gz HOKCJFJTDZHDJK-PHIMTYICSA-N 1 2 321.381 -0.523 50 30 DBEALO C[C@@H]1C[N@H+](CCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H](C)O1 ZINC000044896833 411773718 /nfs/dbraw/zinc/77/37/18/411773718.db2.gz HOKCJFJTDZHDJK-PHIMTYICSA-N 1 2 321.381 -0.523 50 30 DBEALO C[C@H]1C[NH+](CCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H](C)O1 ZINC000044896835 411773854 /nfs/dbraw/zinc/77/38/54/411773854.db2.gz HOKCJFJTDZHDJK-QWRGUYRKSA-N 1 2 321.381 -0.523 50 30 DBEALO [NH2+]=C(NOC(=O)c1nnn2c1C(=O)NCC2)c1ccsc1 ZINC000098212687 374883868 /nfs/dbraw/zinc/88/38/68/374883868.db2.gz NOZQNNDSBUXBGL-UHFFFAOYSA-N 1 2 306.307 -0.440 50 30 DBEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Cn3cnnn3)CC2)cc1 ZINC000065564205 184366778 /nfs/dbraw/zinc/36/67/78/184366778.db2.gz GNMKUUTVSZVZJW-UHFFFAOYSA-N 1 2 311.349 -0.111 50 30 DBEALO CCOCCC[N@@H+]1C[C@@]2([N+](=O)[O-])CNC(=O)[C@@]([N+](=O)[O-])(C1)C2 ZINC000169680421 286065324 /nfs/dbraw/zinc/06/53/24/286065324.db2.gz UTJIWXFPRDMVEP-RYUDHWBXSA-N 1 2 316.314 -0.721 50 30 DBEALO CCOCCC[N@H+]1C[C@@]2([N+](=O)[O-])CNC(=O)[C@@]([N+](=O)[O-])(C1)C2 ZINC000169680421 286065328 /nfs/dbraw/zinc/06/53/28/286065328.db2.gz UTJIWXFPRDMVEP-RYUDHWBXSA-N 1 2 316.314 -0.721 50 30 DBEALO C=C(C)CN1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000051768161 378259601 /nfs/dbraw/zinc/25/96/01/378259601.db2.gz ZOSBRVLDWOZNIX-UHFFFAOYSA-N 1 2 302.444 -0.328 50 30 DBEALO Cc1[nH]c(C[N@H+]2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)cc1C#N ZINC000584895787 382346023 /nfs/dbraw/zinc/34/60/23/382346023.db2.gz ZIZKUWVCJMPCGF-ZDUSSCGKSA-N 1 2 301.350 -0.320 50 30 DBEALO Cc1[nH]c(C[N@@H+]2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)cc1C#N ZINC000584895787 382346027 /nfs/dbraw/zinc/34/60/27/382346027.db2.gz ZIZKUWVCJMPCGF-ZDUSSCGKSA-N 1 2 301.350 -0.320 50 30 DBEALO COCCNC(=O)CN(C)c1[nH+]cnc2c1cnn2CCC#N ZINC000065533169 523891242 /nfs/dbraw/zinc/89/12/42/523891242.db2.gz ZUTWZAGPMDBZNZ-UHFFFAOYSA-N 1 2 317.353 -0.061 50 30 DBEALO N#Cc1ccc(OC[C@@H](O)C[NH+]2CCN(CCO)CC2)cc1 ZINC000022876231 182339151 /nfs/dbraw/zinc/33/91/51/182339151.db2.gz VTGLQKXOALZARY-HNNXBMFYSA-N 1 2 305.378 -0.092 50 30 DBEALO N#CCC[C@H](C#N)CN1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000022933925 182342174 /nfs/dbraw/zinc/34/21/74/182342174.db2.gz GPYOCCVGLUKJSZ-OAHLLOKOSA-N 1 2 319.409 -0.094 50 30 DBEALO COC(=O)c1cc(C#N)c(=O)n(C[C@H](O)C[NH+]2CCOCC2)c1 ZINC000025248370 377217470 /nfs/dbraw/zinc/21/74/70/377217470.db2.gz MBPKYKDIYRANBR-CYBMUJFWSA-N 1 2 321.333 -0.800 50 30 DBEALO CC(=O)N1CC[NH+]([C@@H]2CN(CC(=O)NCC#N)C[C@@H]2C)CC1 ZINC000107058369 382379961 /nfs/dbraw/zinc/37/99/61/382379961.db2.gz IVHBOVWBRIETCC-GXTWGEPZSA-N 1 2 307.398 -0.889 50 30 DBEALO Cc1[nH+]c2n(c1C)CCN(c1c(C#N)c(=O)n(C)c(=O)n1C)C2 ZINC000065531111 393728959 /nfs/dbraw/zinc/72/89/59/393728959.db2.gz BDWGZHQZLILBFC-UHFFFAOYSA-N 1 2 314.349 -0.211 50 30 DBEALO O=C(NC[C@@H]1C[NH+]2CCN1CC2)c1cn(C2CCOCC2)nn1 ZINC000329584734 335997707 /nfs/dbraw/zinc/99/77/07/335997707.db2.gz QXKUNXFGJVGFLF-CYBMUJFWSA-N 1 2 320.397 -0.066 50 30 DBEALO Cc1cc(=O)[nH]c(NC(=[NH2+])N2CCN(c3ncccn3)CC2)n1 ZINC000013551153 374354227 /nfs/dbraw/zinc/35/42/27/374354227.db2.gz PUVFJMBRHYBXCB-UHFFFAOYSA-N 1 2 314.353 -0.363 50 30 DBEALO C#CCNC(=O)CN1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC000029679830 378632924 /nfs/dbraw/zinc/63/29/24/378632924.db2.gz UHGOJZDMULCURA-OAHLLOKOSA-N 1 2 320.437 -0.246 50 30 DBEALO C#CCN1CCN(S(=O)(=O)CCC[NH+]2CCOCC2)CC1 ZINC000390834242 333397659 /nfs/dbraw/zinc/39/76/59/333397659.db2.gz VCFOIIATBSUMOI-UHFFFAOYSA-N 1 2 315.439 -0.711 50 30 DBEALO