smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC(=O)[C@@H]([NH3+])[C@H](C)OCc1ccccc1 ZINC000685961622 538908817 /nfs/dbraw/zinc/90/88/17/538908817.db2.gz MGDYSIMJFMKNCM-GWCFXTLKSA-N 1 2 219.284 1.674 10 30 BDEELO C=C(C)[C@H](CO)[NH2+][C@@H](C)c1ncc(C)o1 ZINC000389879515 539017841 /nfs/dbraw/zinc/01/78/41/539017841.db2.gz NJUPCISQTXBHKX-UWVGGRQHSA-N 1 2 210.277 1.571 10 30 BDEELO Cc1cc(N2CCC[C@H](C=O)C2)nc[nH+]1 ZINC000054268868 343883600 /nfs/dbraw/zinc/88/36/00/343883600.db2.gz RLBFVCNLKXLQEF-JTQLQIEISA-N 1 2 205.261 1.200 10 30 BDEELO CC(=O)N[C@H]1CCC[N@H+](C[C@@H](C#N)CCC#N)C1 ZINC000249716763 362289795 /nfs/dbraw/zinc/28/97/95/362289795.db2.gz JFBJUYOWDIBYMT-OLZOCXBDSA-N 1 2 248.330 1.030 10 30 BDEELO CC(=O)N[C@H]1CCC[N@@H+](C[C@@H](C#N)CCC#N)C1 ZINC000249716763 362289802 /nfs/dbraw/zinc/28/98/02/362289802.db2.gz JFBJUYOWDIBYMT-OLZOCXBDSA-N 1 2 248.330 1.030 10 30 BDEELO N#C[C@@H]1CCCC[C@@H]1[NH2+]Cc1cnns1 ZINC000400245443 344444968 /nfs/dbraw/zinc/44/49/68/344444968.db2.gz SOOMVKCRTBMLQV-WPRPVWTQSA-N 1 2 222.317 1.710 10 30 BDEELO CC(C)(C#N)[N@@H+]1CC[C@@H](C(=O)N2CCCC2)C1 ZINC000336347614 534999736 /nfs/dbraw/zinc/99/97/36/534999736.db2.gz OAHBEWSVPDSPEC-LLVKDONJSA-N 1 2 235.331 1.233 10 30 BDEELO CC(C)(C#N)[N@H+]1CC[C@@H](C(=O)N2CCCC2)C1 ZINC000336347614 534999747 /nfs/dbraw/zinc/99/97/47/534999747.db2.gz OAHBEWSVPDSPEC-LLVKDONJSA-N 1 2 235.331 1.233 10 30 BDEELO Cc1cccc(N(C)C[C@](C)([NH3+])C#N)c1 ZINC000049989402 179115295 /nfs/dbraw/zinc/11/52/95/179115295.db2.gz QXENCWOETHGNBD-GFCCVEGCSA-N 1 2 203.289 1.672 10 30 BDEELO Cc1cc(N[C@@H]2CCC[C@H](O)C2)c(C#N)c[nH+]1 ZINC000591817878 347700616 /nfs/dbraw/zinc/70/06/16/347700616.db2.gz PJUSBTVKUIDIIZ-NEPJUHHUSA-N 1 2 231.299 1.399 10 30 BDEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1nccs1 ZINC000082493717 347664476 /nfs/dbraw/zinc/66/44/76/347664476.db2.gz BZNGBAREPLEAHK-IUCAKERBSA-N 1 2 207.302 1.925 10 30 BDEELO N#Cc1cccc2c1C[N@H+](CC1(O)CCC1)C2 ZINC000593120820 347863548 /nfs/dbraw/zinc/86/35/48/347863548.db2.gz VCIROTGWFJMFDX-UHFFFAOYSA-N 1 2 228.295 1.789 10 30 BDEELO N#Cc1cccc2c1C[N@@H+](CC1(O)CCC1)C2 ZINC000593120820 347863549 /nfs/dbraw/zinc/86/35/49/347863549.db2.gz VCIROTGWFJMFDX-UHFFFAOYSA-N 1 2 228.295 1.789 10 30 BDEELO CC#CC[N@@H+]1CCO[C@@H](Cn2nc(C)cc2C)C1 ZINC000119272761 348206303 /nfs/dbraw/zinc/20/63/03/348206303.db2.gz TVDWVLLWWOYTKO-CQSZACIVSA-N 1 2 247.342 1.224 10 30 BDEELO CC#CC[N@H+]1CCO[C@@H](Cn2nc(C)cc2C)C1 ZINC000119272761 348206308 /nfs/dbraw/zinc/20/63/08/348206308.db2.gz TVDWVLLWWOYTKO-CQSZACIVSA-N 1 2 247.342 1.224 10 30 BDEELO Cc1nn(C[C@](C)([NH3+])C#N)c(C)c1Cl ZINC000050587949 180391517 /nfs/dbraw/zinc/39/15/17/180391517.db2.gz FYFOYFLLZJXXSD-SECBINFHSA-N 1 2 212.684 1.394 10 30 BDEELO Cc1nn(CC[C@H]([NH3+])C#N)c(C)c1Cl ZINC000062440885 180388892 /nfs/dbraw/zinc/38/88/92/180388892.db2.gz JOBMNWWPBWYHAI-QMMMGPOBSA-N 1 2 212.684 1.394 10 30 BDEELO COC[C@@H](O)CCNc1cc(C)[nH+]c(C)c1C#N ZINC000231563216 350835525 /nfs/dbraw/zinc/83/55/25/350835525.db2.gz QQORDCVOXVRWOZ-NSHDSACASA-N 1 2 249.314 1.379 10 30 BDEELO Cc1ncc(C[NH2+][C@@H]2CCC[C@H]2C#N)o1 ZINC000397880664 350986264 /nfs/dbraw/zinc/98/62/64/350986264.db2.gz AMLFEOVCZIUXCR-GXSJLCMTSA-N 1 2 205.261 1.765 10 30 BDEELO CCN1CC[NH2+][C@@H](c2ccccc2C#N)C1 ZINC000616632500 351112960 /nfs/dbraw/zinc/11/29/60/351112960.db2.gz SABOMHRBNGZDMR-CYBMUJFWSA-N 1 2 215.300 1.524 10 30 BDEELO CC(=O)N1CC[NH2+][C@@H](c2cccc(C#N)c2)C1 ZINC000616653733 351194126 /nfs/dbraw/zinc/19/41/26/351194126.db2.gz GZHJVMOEZOIWIW-CYBMUJFWSA-N 1 2 229.283 1.051 10 30 BDEELO C=C(Br)C[N@H+]1CC[C@H]1COC ZINC000293663260 353761082 /nfs/dbraw/zinc/76/10/82/353761082.db2.gz UCTMOHAFXPQDQR-QMMMGPOBSA-N 1 2 220.110 1.616 10 30 BDEELO C=C(Br)C[N@@H+]1CC[C@H]1COC ZINC000293663260 353761085 /nfs/dbraw/zinc/76/10/85/353761085.db2.gz UCTMOHAFXPQDQR-QMMMGPOBSA-N 1 2 220.110 1.616 10 30 BDEELO N#CCOc1cccc(NCc2[nH]cc[nH+]2)c1 ZINC000049715190 181044015 /nfs/dbraw/zinc/04/40/15/181044015.db2.gz KDDQSDFCSXDRSZ-UHFFFAOYSA-N 1 2 228.255 1.924 10 30 BDEELO N#CC[C@@H](c1ccccc1)[N@H+]1CCC[C@@H]1C(N)=O ZINC000055020046 181044920 /nfs/dbraw/zinc/04/49/20/181044920.db2.gz YWUGACPOOSENEE-QWHCGFSZSA-N 1 2 243.310 1.591 10 30 BDEELO N#CC[C@@H](c1ccccc1)[N@@H+]1CCC[C@@H]1C(N)=O ZINC000055020046 181044921 /nfs/dbraw/zinc/04/49/21/181044921.db2.gz YWUGACPOOSENEE-QWHCGFSZSA-N 1 2 243.310 1.591 10 30 BDEELO N#C[C@@H]([NH3+])CCOc1ccc2c(c1)CCC2 ZINC000019666691 181055308 /nfs/dbraw/zinc/05/53/08/181055308.db2.gz ZWCKLEGMVWREKT-LBPRGKRZSA-N 1 2 216.284 1.795 10 30 BDEELO N#C[C@H]([NH3+])COc1ccc(Br)cc1 ZINC000019665772 181064915 /nfs/dbraw/zinc/06/49/15/181064915.db2.gz HVQCILIXMFBAON-QMMMGPOBSA-N 1 2 241.088 1.679 10 30 BDEELO N#C[C@H]1CCC[C@H]1[NH2+]Cc1cncs1 ZINC000061892634 181070081 /nfs/dbraw/zinc/07/00/81/181070081.db2.gz JKNJKQZIWHDXJM-PSASIEDQSA-N 1 2 207.302 1.925 10 30 BDEELO N#Cc1ncccc1C[NH2+]Cc1ccco1 ZINC000061657167 181170369 /nfs/dbraw/zinc/17/03/69/181170369.db2.gz JAQJGXLFSLYDGD-UHFFFAOYSA-N 1 2 213.240 1.836 10 30 BDEELO N#CC1(C[N@@H+]2CCO[C@H]3CCCC[C@H]32)CC1 ZINC000336145592 134102036 /nfs/dbraw/zinc/10/20/36/134102036.db2.gz DPWXKNARRRZYEN-NEPJUHHUSA-N 1 2 220.316 1.934 10 30 BDEELO N#CC1(C[N@H+]2CCO[C@H]3CCCC[C@H]32)CC1 ZINC000336145592 134102037 /nfs/dbraw/zinc/10/20/37/134102037.db2.gz DPWXKNARRRZYEN-NEPJUHHUSA-N 1 2 220.316 1.934 10 30 BDEELO CCOC(=O)C1=C([NH2+]Nc2ccccc2)COC1 ZINC000584632573 358315301 /nfs/dbraw/zinc/31/53/01/358315301.db2.gz PKYBYODIPCELKO-HTEPKEGRSA-N 1 2 248.282 1.664 10 30 BDEELO N#C[C@]1(C2CC2)CCN(c2cc[nH+]c(N)c2)C1=O ZINC000584633612 358317571 /nfs/dbraw/zinc/31/75/71/358317571.db2.gz ADNXFIKKXJJPGG-ZDUSSCGKSA-N 1 2 242.282 1.151 10 30 BDEELO C#CCCC(=O)Nc1cc(C)[nH+]cc1OC1CC1 ZINC000675080722 541468207 /nfs/dbraw/zinc/46/82/07/541468207.db2.gz UEFACDLYKSYRKA-UHFFFAOYSA-N 1 2 244.294 1.705 10 30 BDEELO COc1ncc(C[NH2+][C@H]2CCC[C@H]2C#N)s1 ZINC000390678384 371227197 /nfs/dbraw/zinc/22/71/97/371227197.db2.gz WKNFPUCHGRXYQK-WPRPVWTQSA-N 1 2 237.328 1.934 10 30 BDEELO CN[C@@]1(C#N)CC[N@H+](Cc2ccccc2)[C@H]1C ZINC000306778152 372067176 /nfs/dbraw/zinc/06/71/76/372067176.db2.gz PRUCPHZUKPFQAV-GXTWGEPZSA-N 1 2 229.327 1.763 10 30 BDEELO CN[C@@]1(C#N)CC[N@@H+](Cc2ccccc2)[C@H]1C ZINC000306778152 372067181 /nfs/dbraw/zinc/06/71/81/372067181.db2.gz PRUCPHZUKPFQAV-GXTWGEPZSA-N 1 2 229.327 1.763 10 30 BDEELO OCCC#Cc1cc(Cn2cc[nH+]c2)ccc1F ZINC000049619030 183040894 /nfs/dbraw/zinc/04/08/94/183040894.db2.gz OCMVDSGLEQTJMJ-UHFFFAOYSA-N 1 2 244.269 1.804 10 30 BDEELO OCC#Cc1ccc(Cn2cc[nH+]c2)c(F)c1 ZINC000049619019 183032000 /nfs/dbraw/zinc/03/20/00/183032000.db2.gz OVLKLRABESAMGG-UHFFFAOYSA-N 1 2 230.242 1.414 10 30 BDEELO CCCN[C@@](C)(C#N)CN(C)Cc1[nH+]ccn1C ZINC000062319643 169283752 /nfs/dbraw/zinc/28/37/52/169283752.db2.gz VYDQXFVOJUMMQB-ZDUSSCGKSA-N 1 2 249.362 1.134 10 30 BDEELO C=C(C)C[N@@H+](C)Cc1nnnn1C(C)C ZINC000181304159 134335013 /nfs/dbraw/zinc/33/50/13/134335013.db2.gz DXEJRTXUKZWHRI-UHFFFAOYSA-N 1 2 209.297 1.262 10 30 BDEELO C=C(C)C[N@H+](C)Cc1nnnn1C(C)C ZINC000181304159 134335014 /nfs/dbraw/zinc/33/50/14/134335014.db2.gz DXEJRTXUKZWHRI-UHFFFAOYSA-N 1 2 209.297 1.262 10 30 BDEELO COCCOCCNc1cc(C)[nH+]c(C)c1C#N ZINC000157421357 384448257 /nfs/dbraw/zinc/44/82/57/384448257.db2.gz RRLMNPSLAUSTIQ-UHFFFAOYSA-N 1 2 249.314 1.645 10 30 BDEELO Cn1cncc1C[NH2+][C@H]1CCC[C@H]1C#N ZINC000085169567 384509429 /nfs/dbraw/zinc/50/94/29/384509429.db2.gz JDKFZFOPIJTKDY-ONGXEEELSA-N 1 2 204.277 1.202 10 30 BDEELO Cn1c[nH+]cc1CN[C@H]1CCC[C@H]1C#N ZINC000085169567 384509434 /nfs/dbraw/zinc/50/94/34/384509434.db2.gz JDKFZFOPIJTKDY-ONGXEEELSA-N 1 2 204.277 1.202 10 30 BDEELO Cc1cn[nH]c1C[NH2+][C@H]1CCC[C@H]1C#N ZINC000308948878 385309263 /nfs/dbraw/zinc/30/92/63/385309263.db2.gz OOTXUWJBNRUDBD-UWVGGRQHSA-N 1 2 204.277 1.500 10 30 BDEELO Cc1c[nH]nc1C[NH2+][C@H]1CCC[C@H]1C#N ZINC000308948878 385309267 /nfs/dbraw/zinc/30/92/67/385309267.db2.gz OOTXUWJBNRUDBD-UWVGGRQHSA-N 1 2 204.277 1.500 10 30 BDEELO Cc1cnc(C[NH2+][C@@H]2CCC[C@H]2C#N)cn1 ZINC000061321032 386460291 /nfs/dbraw/zinc/46/02/91/386460291.db2.gz YNAFHXZYEUVVRS-CMPLNLGQSA-N 1 2 216.288 1.567 10 30 BDEELO N#Cc1ccc(N2CCn3cc[nH+]c3C2)c(F)c1 ZINC000062255479 132302088 /nfs/dbraw/zinc/30/20/88/132302088.db2.gz JOKOXUCSWBYOCG-UHFFFAOYSA-N 1 2 242.257 1.914 10 30 BDEELO C[C@@H]1CN(c2ccc(/C(N)=[NH+]/O)cc2)C[C@@H](C)O1 ZINC000019865655 132327828 /nfs/dbraw/zinc/32/78/28/132327828.db2.gz NXDYJTPTAVOSLY-NXEZZACHSA-N 1 2 249.314 1.395 10 30 BDEELO C[C@H](CC#N)[NH2+][C@H](CO)c1ccccc1 ZINC000063002632 134395912 /nfs/dbraw/zinc/39/59/12/134395912.db2.gz WCSIEIGBOXRRMW-ZYHUDNBSSA-N 1 2 204.273 1.612 10 30 BDEELO C[C@@H]([C@@H]([NH3+])C#N)n1cc(Br)cn1 ZINC000575510018 397970132 /nfs/dbraw/zinc/97/01/32/397970132.db2.gz SOURGCBWKSKJGQ-FSPLSTOPSA-N 1 2 229.081 1.057 10 30 BDEELO C#CC[NH2+][C@@]1(C(=O)OC)CCC[C@H](C)C1 ZINC000051964607 166192477 /nfs/dbraw/zinc/19/24/77/166192477.db2.gz PYKLQEWPMGISPP-JQWIXIFHSA-N 1 2 209.289 1.331 10 30 BDEELO CC[C@H](C)NC(=O)[C@@H](C)[N@H+](CCC#N)C(C)C ZINC000042530640 171330743 /nfs/dbraw/zinc/33/07/43/171330743.db2.gz FLXDQOVHLWOKFP-NWDGAFQWSA-N 1 2 239.363 1.914 10 30 BDEELO CC[C@H](C)NC(=O)[C@@H](C)[N@@H+](CCC#N)C(C)C ZINC000042530640 171330744 /nfs/dbraw/zinc/33/07/44/171330744.db2.gz FLXDQOVHLWOKFP-NWDGAFQWSA-N 1 2 239.363 1.914 10 30 BDEELO C[C@@H](C#N)C[N@H+](C)Cc1cccc(C#CCO)c1 ZINC000042457715 175596563 /nfs/dbraw/zinc/59/65/63/175596563.db2.gz XOBJRRLDKXRGFN-ZDUSSCGKSA-N 1 2 242.322 1.622 10 30 BDEELO C[C@@H](C#N)C[N@@H+](C)Cc1cccc(C#CCO)c1 ZINC000042457715 175596564 /nfs/dbraw/zinc/59/65/64/175596564.db2.gz XOBJRRLDKXRGFN-ZDUSSCGKSA-N 1 2 242.322 1.622 10 30 BDEELO Cc1cc(NC[C@@H]2CCCC[C@@H]2O)c(C#N)c[nH+]1 ZINC000398948398 262772864 /nfs/dbraw/zinc/77/28/64/262772864.db2.gz APDAAIBFGIQUEP-FZMZJTMJSA-N 1 2 245.326 1.647 10 30 BDEELO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1cnc2n1CCOC2 ZINC000722825237 711476030 /nfs/dbraw/zinc/47/60/30/711476030.db2.gz WSXSFAXQYSSYGA-PWSUYJOCSA-N 1 2 246.314 1.195 10 30 BDEELO C=CCC[NH2+]CC(F)(F)C(=O)OCC ZINC000685957624 538904746 /nfs/dbraw/zinc/90/47/46/538904746.db2.gz VLWITZBTVKSJQK-UHFFFAOYSA-N 1 2 207.220 1.351 10 30 BDEELO Cc1cc(C[NH2+][C@@H]2CCC[C@@H]2C#N)on1 ZINC000054827996 178033291 /nfs/dbraw/zinc/03/32/91/178033291.db2.gz FQFZOJMEKUGSMV-MWLCHTKSSA-N 1 2 205.261 1.765 10 30 BDEELO Cc1cc(Cl)ccc1OC[C@H]([NH3+])C#N ZINC000019666025 178070616 /nfs/dbraw/zinc/07/06/16/178070616.db2.gz XNRKDDLKDGPXHW-SECBINFHSA-N 1 2 210.664 1.878 10 30 BDEELO Cc1cc(N(C)CCCCO)c(C#N)c(C)[nH+]1 ZINC000302762859 178098338 /nfs/dbraw/zinc/09/83/38/178098338.db2.gz KSMFLRGMFALKNO-UHFFFAOYSA-N 1 2 233.315 1.779 10 30 BDEELO Cc1cc([N+](=O)[O-])c(C)cc1OCC[C@H]([NH3+])C#N ZINC000062998239 178270445 /nfs/dbraw/zinc/27/04/45/178270445.db2.gz YFZHUGNDYQQPFN-JTQLQIEISA-N 1 2 249.270 1.831 10 30 BDEELO C[C@@H]1C[C@@](C#N)(NCc2ccccc2)C[N@@H+]1C ZINC000127128952 343234808 /nfs/dbraw/zinc/23/48/08/343234808.db2.gz NIQXGIJFAMINNF-OCCSQVGLSA-N 1 2 229.327 1.763 10 30 BDEELO C[C@@H]1C[C@@](C#N)(NCc2ccccc2)C[N@H+]1C ZINC000127128952 343234809 /nfs/dbraw/zinc/23/48/09/343234809.db2.gz NIQXGIJFAMINNF-OCCSQVGLSA-N 1 2 229.327 1.763 10 30 BDEELO Cn1cnc(C[NH2+][C@@H]2CCC[C@@H]2C#N)c1 ZINC000379790739 343626421 /nfs/dbraw/zinc/62/64/21/343626421.db2.gz JESSOJCQRKWRGD-MWLCHTKSSA-N 1 2 204.277 1.202 10 30 BDEELO Cn1c[nH+]c(CN[C@@H]2CCC[C@@H]2C#N)c1 ZINC000379790739 343626424 /nfs/dbraw/zinc/62/64/24/343626424.db2.gz JESSOJCQRKWRGD-MWLCHTKSSA-N 1 2 204.277 1.202 10 30 BDEELO CC(C)[N@H+](CC(N)=O)[C@@H]1C[C@@H](C)CC[C@@H]1C#N ZINC000042428878 187291175 /nfs/dbraw/zinc/29/11/75/187291175.db2.gz XZZYBSGNXNOMJU-QJPTWQEYSA-N 1 2 237.347 1.510 10 30 BDEELO CC(C)[N@@H+](CC(N)=O)[C@@H]1C[C@@H](C)CC[C@@H]1C#N ZINC000042428878 187291176 /nfs/dbraw/zinc/29/11/76/187291176.db2.gz XZZYBSGNXNOMJU-QJPTWQEYSA-N 1 2 237.347 1.510 10 30 BDEELO Cn1ncc(Cl)c1C[NH2+][C@@H]1CCC[C@@H]1C#N ZINC000335622049 345426503 /nfs/dbraw/zinc/42/65/03/345426503.db2.gz FAKAAHKHZGPHQK-PSASIEDQSA-N 1 2 238.722 1.855 10 30 BDEELO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1nccs1 ZINC000082493714 347664321 /nfs/dbraw/zinc/66/43/21/347664321.db2.gz BZNGBAREPLEAHK-BDAKNGLRSA-N 1 2 207.302 1.925 10 30 BDEELO CC[N@@H+]1CCOC[C@@H]1c1cccc(C#N)c1 ZINC000616602440 350791728 /nfs/dbraw/zinc/79/17/28/350791728.db2.gz RQLXXXPJOXLJJY-CYBMUJFWSA-N 1 2 216.284 1.951 10 30 BDEELO CC[N@H+]1CCOC[C@@H]1c1cccc(C#N)c1 ZINC000616602440 350791729 /nfs/dbraw/zinc/79/17/29/350791729.db2.gz RQLXXXPJOXLJJY-CYBMUJFWSA-N 1 2 216.284 1.951 10 30 BDEELO CC[N@@H+]1CCOC[C@H]1c1ccc(C#N)cc1 ZINC000616641229 351147766 /nfs/dbraw/zinc/14/77/66/351147766.db2.gz GBOQPLXXXPKBAM-ZDUSSCGKSA-N 1 2 216.284 1.951 10 30 BDEELO CC[N@H+]1CCOC[C@H]1c1ccc(C#N)cc1 ZINC000616641229 351147768 /nfs/dbraw/zinc/14/77/68/351147768.db2.gz GBOQPLXXXPKBAM-ZDUSSCGKSA-N 1 2 216.284 1.951 10 30 BDEELO O=CCC[N@H+]1CCC=C(Br)C1 ZINC000404445301 351459376 /nfs/dbraw/zinc/45/93/76/351459376.db2.gz ZYRYSVCIQMDNKH-UHFFFAOYSA-N 1 2 218.094 1.560 10 30 BDEELO O=CCC[N@@H+]1CCC=C(Br)C1 ZINC000404445301 351459378 /nfs/dbraw/zinc/45/93/78/351459378.db2.gz ZYRYSVCIQMDNKH-UHFFFAOYSA-N 1 2 218.094 1.560 10 30 BDEELO C=CC(C)(C)CCNC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000638455767 352266144 /nfs/dbraw/zinc/26/61/44/352266144.db2.gz ZIGWHZOCCVFXDD-VIFPVBQESA-N 1 2 246.301 1.702 10 30 BDEELO N#CCC[NH2+][C@@H]1COc2cc(O)ccc21 ZINC000020199891 188005324 /nfs/dbraw/zinc/00/53/24/188005324.db2.gz ZJSBYGFHYKQELR-SNVBAGLBSA-N 1 2 204.229 1.329 10 30 BDEELO N#CC[C@H](c1ccccc1)[N@H+]1CCC[C@@H]1C(N)=O ZINC000055020045 181046247 /nfs/dbraw/zinc/04/62/47/181046247.db2.gz YWUGACPOOSENEE-CHWSQXEVSA-N 1 2 243.310 1.591 10 30 BDEELO N#CC[C@H](c1ccccc1)[N@@H+]1CCC[C@@H]1C(N)=O ZINC000055020045 181046248 /nfs/dbraw/zinc/04/62/48/181046248.db2.gz YWUGACPOOSENEE-CHWSQXEVSA-N 1 2 243.310 1.591 10 30 BDEELO 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C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]([NH3+])(C#N)C1 ZINC000401758743 343218949 /nfs/dbraw/zinc/21/89/49/343218949.db2.gz ARZDGGODONZJQD-SKDRFNHKSA-N 1 2 239.319 1.484 10 30 BDEELO C#CCOc1cc(N)[nH+]cc1Br ZINC000307387608 343932902 /nfs/dbraw/zinc/93/29/02/343932902.db2.gz MVRJKPGSNSIXGP-UHFFFAOYSA-N 1 2 227.061 1.438 10 30 BDEELO N#C[C@H](C(=O)Nc1ccccc1)[n+]1ccccc1 ZINC000096474721 344376056 /nfs/dbraw/zinc/37/60/56/344376056.db2.gz MYRRJBFGNTVYDB-CYBMUJFWSA-O 1 2 238.270 1.677 10 30 BDEELO N#CC(C(=O)Nc1ccccc1)[n+]1ccccc1 ZINC000096474721 344376063 /nfs/dbraw/zinc/37/60/63/344376063.db2.gz MYRRJBFGNTVYDB-CYBMUJFWSA-O 1 2 238.270 1.677 10 30 BDEELO Cc1ccc(N(C)C[C@](C)([NH3+])C#N)cc1 ZINC000050007041 178700167 /nfs/dbraw/zinc/70/01/67/178700167.db2.gz JSJOMHMBTYMARS-GFCCVEGCSA-N 1 2 203.289 1.672 10 30 BDEELO C#CC[NH+]1CCC([NH2+]C[C@@H]2CC[N@@H+](CC)C2)CC1 ZINC000037644564 187292860 /nfs/dbraw/zinc/29/28/60/187292860.db2.gz LKFSBQKQDGGDMD-AWEZNQCLSA-N 1 2 249.402 1.015 10 30 BDEELO 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ZINC000045365069 181056708 /nfs/dbraw/zinc/05/67/08/181056708.db2.gz FPSSQHWFOSRBMQ-SSDOTTSWSA-N 1 2 219.269 1.771 10 30 BDEELO N#C[C@@H]1CCC[C@H]1[NH2+]Cc1cncs1 ZINC000061892636 181060994 /nfs/dbraw/zinc/06/09/94/181060994.db2.gz JKNJKQZIWHDXJM-WCBMZHEXSA-N 1 2 207.302 1.925 10 30 BDEELO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1cnccn1 ZINC000061892651 181069318 /nfs/dbraw/zinc/06/93/18/181069318.db2.gz AHNVEVWWIMDPIG-KOLCDFICSA-N 1 2 202.261 1.258 10 30 BDEELO N/C(CCCOc1ccccc1[N+](=O)[O-])=[NH+]\O ZINC000038080554 181182649 /nfs/dbraw/zinc/18/26/49/181182649.db2.gz CIRFFASNSRHQPF-UHFFFAOYSA-N 1 2 239.231 1.500 10 30 BDEELO Cc1cc(NC[C@H](C)CO)c(C#N)c(C)[nH+]1 ZINC000087975129 356380778 /nfs/dbraw/zinc/38/07/78/356380778.db2.gz PYRQHUJZZIYXGF-QMMMGPOBSA-N 1 2 219.288 1.610 10 30 BDEELO Cc1nnsc1C[NH2+][C@H]1CCC[C@@H]1C#N ZINC000384159322 356426545 /nfs/dbraw/zinc/42/65/45/356426545.db2.gz JHWMGFZUBJTDRE-BDAKNGLRSA-N 1 2 222.317 1.628 10 30 BDEELO C=CCNC(=O)[C@H](C)[NH2+][C@@H](C)c1ncc(C)o1 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C=C[C@@H](C)[NH2+]N1CCSCC[C@@H]1C ZINC000306583186 360482604 /nfs/dbraw/zinc/48/26/04/360482604.db2.gz CYKYCUAOBUQIQA-ZJUUUORDSA-N 1 2 200.351 1.893 10 30 BDEELO C#CC(C)(C)[NH2+]Cc1nc(C#N)cs1 ZINC000306640400 361589620 /nfs/dbraw/zinc/58/96/20/361589620.db2.gz PLQMWQBABIPCIW-UHFFFAOYSA-N 1 2 205.286 1.516 10 30 BDEELO N#C[C@@H]([NH3+])CSc1ccc(Cl)cn1 ZINC000070615700 361631849 /nfs/dbraw/zinc/63/18/49/361631849.db2.gz RQCNMVJMIKAYLG-SSDOTTSWSA-N 1 2 213.693 1.678 10 30 BDEELO Cc1cc(C[N@@H+]2CCC[C@H](C=O)C2)no1 ZINC000054219243 368947822 /nfs/dbraw/zinc/94/78/22/368947822.db2.gz BPANPVJLCAZKGE-JTQLQIEISA-N 1 2 208.261 1.394 10 30 BDEELO Cc1cc(C[N@H+]2CCC[C@H](C=O)C2)no1 ZINC000054219243 368947828 /nfs/dbraw/zinc/94/78/28/368947828.db2.gz BPANPVJLCAZKGE-JTQLQIEISA-N 1 2 208.261 1.394 10 30 BDEELO C=C(Br)C[N@@H+]1CCC[C@@H](C=O)C1 ZINC000054218744 369062156 /nfs/dbraw/zinc/06/21/56/369062156.db2.gz XUTBGURDSWUNPR-SECBINFHSA-N 1 2 232.121 1.806 10 30 BDEELO C=C(Br)C[N@H+]1CCC[C@@H](C=O)C1 ZINC000054218744 369062157 /nfs/dbraw/zinc/06/21/57/369062157.db2.gz XUTBGURDSWUNPR-SECBINFHSA-N 1 2 232.121 1.806 10 30 BDEELO Cc1nc(N2CCC(C=O)CC2)cc[nH+]1 ZINC000054937734 369116811 /nfs/dbraw/zinc/11/68/11/369116811.db2.gz OFKSVGVNYJEJLC-UHFFFAOYSA-N 1 2 205.261 1.200 10 30 BDEELO Cc1cc(C)nc(SC[C@@H]([NH3+])C#N)c1 ZINC000229859041 372201204 /nfs/dbraw/zinc/20/12/04/372201204.db2.gz IMDVBVJVDSIXEN-VIFPVBQESA-N 1 2 207.302 1.641 10 30 BDEELO Cc1cc(NC[C@@H](O)C(C)C)c(C#N)c(C)[nH+]1 ZINC000158082669 384864075 /nfs/dbraw/zinc/86/40/75/384864075.db2.gz JZVDEINESKEMLM-CYBMUJFWSA-N 1 2 233.315 1.999 10 30 BDEELO C=CCNC(=O)CNc1cc(C)[nH+]c(C)c1C#N ZINC000302042587 384943353 /nfs/dbraw/zinc/94/33/53/384943353.db2.gz OEKKRRXIRHIZET-UHFFFAOYSA-N 1 2 244.298 1.284 10 30 BDEELO Cc1cc(NC[C@H]2CCCC[C@H]2O)c(C#N)c[nH+]1 ZINC000398948396 386206624 /nfs/dbraw/zinc/20/66/24/386206624.db2.gz APDAAIBFGIQUEP-BXUZGUMPSA-N 1 2 245.326 1.647 10 30 BDEELO C=C(C)C[N@@H+]1C[C@H](O)C[C@@H]1c1nc(C)no1 ZINC000275215943 387502445 /nfs/dbraw/zinc/50/24/45/387502445.db2.gz BGNKGEOSDFAWOG-NXEZZACHSA-N 1 2 223.276 1.062 10 30 BDEELO C=C(C)C[N@H+]1C[C@H](O)C[C@@H]1c1nc(C)no1 ZINC000275215943 387502449 /nfs/dbraw/zinc/50/24/49/387502449.db2.gz BGNKGEOSDFAWOG-NXEZZACHSA-N 1 2 223.276 1.062 10 30 BDEELO CCCCCCC[N@@H+]1CCOC[C@@H]1C(N)=O ZINC000179739718 134320708 /nfs/dbraw/zinc/32/07/08/134320708.db2.gz HLDPJTCVHFBUCH-LLVKDONJSA-N 1 2 228.336 1.143 10 30 BDEELO CCCCCCC[N@H+]1CCOC[C@@H]1C(N)=O ZINC000179739718 134320709 /nfs/dbraw/zinc/32/07/09/134320709.db2.gz HLDPJTCVHFBUCH-LLVKDONJSA-N 1 2 228.336 1.143 10 30 BDEELO C=C(C)C[C@@H](C)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000185343582 134376854 /nfs/dbraw/zinc/37/68/54/134376854.db2.gz SEGFDNXOENDUMP-VXGBXAGGSA-N 1 2 240.347 1.036 10 30 BDEELO C=C(C)C[C@@H](C)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000185343582 134376855 /nfs/dbraw/zinc/37/68/55/134376855.db2.gz SEGFDNXOENDUMP-VXGBXAGGSA-N 1 2 240.347 1.036 10 30 BDEELO Cc1cc(N2CCC(CO)CC2)c(C#N)c(C)[nH+]1 ZINC000156542247 134721591 /nfs/dbraw/zinc/72/15/91/134721591.db2.gz IGKOMOGOVGRAGN-UHFFFAOYSA-N 1 2 245.326 1.779 10 30 BDEELO C[Si](C)(C)C#C[C@H](O)Nc1cccc[nH+]1 ZINC000584614072 398078052 /nfs/dbraw/zinc/07/80/52/398078052.db2.gz WMHVVFXHWOPVCL-NSHDSACASA-N 1 2 220.348 1.693 10 30 BDEELO CC(C)C[NH2+][C@@]1(C#N)CCN(C2CC2)C1 ZINC000061990927 167012551 /nfs/dbraw/zinc/01/25/51/167012551.db2.gz XMAKNVXYPQWXBY-GFCCVEGCSA-N 1 2 207.321 1.362 10 30 BDEELO CCOc1ccccc1OC[C@H]([NH3+])C#N ZINC000019665851 170596523 /nfs/dbraw/zinc/59/65/23/170596523.db2.gz LLJSAEHONAXKIL-SECBINFHSA-N 1 2 206.245 1.315 10 30 BDEELO COc1cccc(OCCCC/C(N)=[NH+]/O)c1 ZINC000049580428 175283607 /nfs/dbraw/zinc/28/36/07/175283607.db2.gz WCQFPUQFBDLIOA-UHFFFAOYSA-N 1 2 238.287 1.991 10 30 BDEELO C[C@H]1C[N@H+](C[C@H](C#N)CCC#N)CCS1 ZINC000112560409 177257759 /nfs/dbraw/zinc/25/77/59/177257759.db2.gz XNQULLNPQXGSPQ-QWRGUYRKSA-N 1 2 223.345 1.867 10 30 BDEELO C[C@H]1C[N@@H+](C[C@H](C#N)CCC#N)CCS1 ZINC000112560409 177257760 /nfs/dbraw/zinc/25/77/60/177257760.db2.gz XNQULLNPQXGSPQ-QWRGUYRKSA-N 1 2 223.345 1.867 10 30 BDEELO C[C@H]1C[NH+](Cc2ccc(C#N)o2)C[C@H](C)O1 ZINC000127044828 177262192 /nfs/dbraw/zinc/26/21/92/177262192.db2.gz HRWOUPWDMFHNGH-UWVGGRQHSA-N 1 2 220.272 1.760 10 30 BDEELO CC[C@@H](CO)Nc1cc(C)[nH+]c(C)c1C#N ZINC000087975414 517766736 /nfs/dbraw/zinc/76/67/36/517766736.db2.gz VWTWIIHVOCPMTP-JTQLQIEISA-N 1 2 219.288 1.753 10 30 BDEELO C=C[C@@H](C)[NH2+]CC(F)(F)C(=O)OCC ZINC000685956901 538901891 /nfs/dbraw/zinc/90/18/91/538901891.db2.gz JCYDBQYFDHWYAK-SSDOTTSWSA-N 1 2 207.220 1.349 10 30 BDEELO Cc1cc(N[C@@H](C)c2nc[nH]n2)c(C#N)c(C)[nH+]1 ZINC000226500396 178180938 /nfs/dbraw/zinc/18/09/38/178180938.db2.gz LBTXAFSTDXRXEX-VIFPVBQESA-N 1 2 242.286 1.861 10 30 BDEELO Cc1cc2ncc([C@@H](C)[NH2+]CCC#N)c(C)n2n1 ZINC000020200198 178304245 /nfs/dbraw/zinc/30/42/45/178304245.db2.gz USCKVKUGKBJFFG-SNVBAGLBSA-N 1 2 243.314 1.910 10 30 BDEELO C[C@H]1C(=O)NCCC[N@H+]1Cc1cc(C#N)cs1 ZINC000189089675 346857206 /nfs/dbraw/zinc/85/72/06/346857206.db2.gz WHRXWCHRXSDSMR-VIFPVBQESA-N 1 2 249.339 1.330 10 30 BDEELO C[C@H]1C(=O)NCCC[N@@H+]1Cc1cc(C#N)cs1 ZINC000189089675 346857208 /nfs/dbraw/zinc/85/72/08/346857208.db2.gz WHRXWCHRXSDSMR-VIFPVBQESA-N 1 2 249.339 1.330 10 30 BDEELO N#Cc1ccc(Cn2c[nH+]cc2CO)cc1 ZINC000045368822 187269565 /nfs/dbraw/zinc/26/95/65/187269565.db2.gz ACFSBQWDVYWNRT-UHFFFAOYSA-N 1 2 213.240 1.295 10 30 in-vivo BDEELO C#C[C@@H]([NH2+]C)c1cnn(C)c1Br ZINC000307288818 343919422 /nfs/dbraw/zinc/91/94/22/343919422.db2.gz XPQQWTPVYDKZNO-SSDOTTSWSA-N 1 2 228.093 1.076 10 30 BDEELO CC(C)c1[nH+]c2c(n1C)CCN(C(=O)CC#N)C2 ZINC000408314727 345127184 /nfs/dbraw/zinc/12/71/84/345127184.db2.gz WOIJJMVWZUTKHE-UHFFFAOYSA-N 1 2 246.314 1.342 10 30 BDEELO O=CCCn1c[nH+]c2cc(F)c(F)cc21 ZINC000062542647 346278659 /nfs/dbraw/zinc/27/86/59/346278659.db2.gz PQFNYQBWWPKGQW-UHFFFAOYSA-N 1 2 210.183 1.904 10 30 BDEELO N#C[C@H](c1c[nH+]c[nH]1)N1CCOc2ccccc21 ZINC000200216467 347802147 /nfs/dbraw/zinc/80/21/47/347802147.db2.gz LXUZNQFJGZABSR-GFCCVEGCSA-N 1 2 240.266 1.873 10 30 BDEELO CCn1c(C)nnc1C[N@@H+]1CCC[C@H](CC#N)C1 ZINC000595615418 348288759 /nfs/dbraw/zinc/28/87/59/348288759.db2.gz QWCLTXAZEBZOHL-GFCCVEGCSA-N 1 2 247.346 1.732 10 30 BDEELO CCn1c(C)nnc1C[N@H+]1CCC[C@H](CC#N)C1 ZINC000595615418 348288761 /nfs/dbraw/zinc/28/87/61/348288761.db2.gz QWCLTXAZEBZOHL-GFCCVEGCSA-N 1 2 247.346 1.732 10 30 BDEELO CN(C)[C@]1(C#N)CC[N@H+](Cc2ccccc2)C1 ZINC000037354985 348344363 /nfs/dbraw/zinc/34/43/63/348344363.db2.gz QPUWKOJFHSAJGI-AWEZNQCLSA-N 1 2 229.327 1.716 10 30 BDEELO CN(C)[C@]1(C#N)CC[N@@H+](Cc2ccccc2)C1 ZINC000037354985 348344365 /nfs/dbraw/zinc/34/43/65/348344365.db2.gz QPUWKOJFHSAJGI-AWEZNQCLSA-N 1 2 229.327 1.716 10 30 BDEELO Cc1cc(C[NH2+][C@@H](C)CC#N)nc(C)n1 ZINC000308823115 348761341 /nfs/dbraw/zinc/76/13/41/348761341.db2.gz CSGHNOYPGMVRLT-QMMMGPOBSA-N 1 2 204.277 1.485 10 30 BDEELO Cc1[nH+]cn(-c2ncc(N)cc2C#N)c1C ZINC000051925474 180284759 /nfs/dbraw/zinc/28/47/59/180284759.db2.gz YCLYFWKKBJCZIO-UHFFFAOYSA-N 1 2 213.244 1.338 10 30 BDEELO Cn1ccc(C[NH2+][C@@H]2CCC[C@@H]2C#N)n1 ZINC000124763742 350712765 /nfs/dbraw/zinc/71/27/65/350712765.db2.gz KGOJRGUYVRZLLK-MWLCHTKSSA-N 1 2 204.277 1.202 10 30 BDEELO CC(=O)N1CC[NH2+][C@H](c2cccc(C#N)c2)C1 ZINC000616634974 351117936 /nfs/dbraw/zinc/11/79/36/351117936.db2.gz GZHJVMOEZOIWIW-ZDUSSCGKSA-N 1 2 229.283 1.051 10 30 BDEELO Cc1nnsc1C[N@@H+]1CCC[C@@H](C=O)C1 ZINC000306812165 351081684 /nfs/dbraw/zinc/08/16/84/351081684.db2.gz YLHATVDGJNAUTM-SECBINFHSA-N 1 2 225.317 1.257 10 30 BDEELO Cc1nnsc1C[N@H+]1CCC[C@@H](C=O)C1 ZINC000306812165 351081687 /nfs/dbraw/zinc/08/16/87/351081687.db2.gz YLHATVDGJNAUTM-SECBINFHSA-N 1 2 225.317 1.257 10 30 BDEELO CC[N@@H+]1CCO[C@H](c2ccccc2C#N)C1 ZINC000616643213 351155904 /nfs/dbraw/zinc/15/59/04/351155904.db2.gz FGZIRCMVWDHLFX-ZDUSSCGKSA-N 1 2 216.284 1.951 10 30 BDEELO CC[N@H+]1CCO[C@H](c2ccccc2C#N)C1 ZINC000616643213 351155907 /nfs/dbraw/zinc/15/59/07/351155907.db2.gz FGZIRCMVWDHLFX-ZDUSSCGKSA-N 1 2 216.284 1.951 10 30 BDEELO CC#CCCNc1nc[nH+]c(N)c1Cl ZINC000232473088 352740922 /nfs/dbraw/zinc/74/09/22/352740922.db2.gz CZDXNIOKXLIXKM-UHFFFAOYSA-N 1 2 210.668 1.538 10 30 BDEELO CC#CCCNc1[nH+]cnc(N)c1Cl ZINC000232473088 352740927 /nfs/dbraw/zinc/74/09/27/352740927.db2.gz CZDXNIOKXLIXKM-UHFFFAOYSA-N 1 2 210.668 1.538 10 30 BDEELO CC#CCC[N@@H+]1CCO[C@@H](c2cnn(CC)c2)C1 ZINC000190741273 353411834 /nfs/dbraw/zinc/41/18/34/353411834.db2.gz YIYLQZQTRGUDKY-CQSZACIVSA-N 1 2 247.342 1.690 10 30 BDEELO CC#CCC[N@H+]1CCO[C@@H](c2cnn(CC)c2)C1 ZINC000190741273 353411837 /nfs/dbraw/zinc/41/18/37/353411837.db2.gz YIYLQZQTRGUDKY-CQSZACIVSA-N 1 2 247.342 1.690 10 30 BDEELO N#C[C@@H]([NH3+])COc1ccc2c(c1)CCC2 ZINC000019665920 181056324 /nfs/dbraw/zinc/05/63/24/181056324.db2.gz BVDYXOVJTKOVDV-LLVKDONJSA-N 1 2 202.257 1.405 10 30 BDEELO N#C[C@H]([NH3+])CCOc1cc(F)cc(F)c1 ZINC000062451170 181064475 /nfs/dbraw/zinc/06/44/75/181064475.db2.gz IHZGWLYGCHZFGL-SECBINFHSA-N 1 2 212.199 1.585 10 30 BDEELO N#C[C@H]([NH3+])CCOc1ccc([N+](=O)[O-])c(F)c1 ZINC000062449862 181064875 /nfs/dbraw/zinc/06/48/75/181064875.db2.gz AVAHOTKGEGKHHI-SSDOTTSWSA-N 1 2 239.206 1.354 10 30 BDEELO N#C[C@H]1CCC[C@H]1[NH2+]Cc1cnccn1 ZINC000061892650 181069818 /nfs/dbraw/zinc/06/98/18/181069818.db2.gz AHNVEVWWIMDPIG-MWLCHTKSSA-N 1 2 202.261 1.258 10 30 BDEELO N#Cc1cccc(OCCc2c[nH]c[nH+]2)c1 ZINC000013758820 181143404 /nfs/dbraw/zinc/14/34/04/181143404.db2.gz WOKQBHSJSKUWNS-UHFFFAOYSA-N 1 2 213.240 1.903 10 30 BDEELO N#Cc1cccc(OCCc2c[nH+]c[nH]2)c1 ZINC000013758820 181143406 /nfs/dbraw/zinc/14/34/06/181143406.db2.gz WOKQBHSJSKUWNS-UHFFFAOYSA-N 1 2 213.240 1.903 10 30 BDEELO N#Cc1ccsc1NCc1[nH]cc[nH+]1 ZINC000083344180 181161444 /nfs/dbraw/zinc/16/14/44/181161444.db2.gz WZLYNRQZCBGVGO-UHFFFAOYSA-N 1 2 204.258 1.955 10 30 BDEELO COCCNc1cc(C)[nH+]c(C)c1C#N ZINC000087975025 356380796 /nfs/dbraw/zinc/38/07/96/356380796.db2.gz VROPYLGCXBHBMN-UHFFFAOYSA-N 1 2 205.261 1.628 10 30 BDEELO Cc1cc(N[C@H]2CCOC2)c(C#N)c(C)[nH+]1 ZINC000087975140 356384762 /nfs/dbraw/zinc/38/47/62/356384762.db2.gz YUBGGTJGVBSCFK-JTQLQIEISA-N 1 2 217.272 1.771 10 30 BDEELO CCn1cc[nH+]c1Cn1ccnc1C#N ZINC000094939713 363532744 /nfs/dbraw/zinc/53/27/44/363532744.db2.gz YNOIOOOVYOGJLM-UHFFFAOYSA-N 1 2 201.233 1.019 10 30 BDEELO COC(=O)[C@@H]([NH3+])C[C@]1(C#N)C=Nc2ccccc21 ZINC000584652074 358307212 /nfs/dbraw/zinc/30/72/12/358307212.db2.gz FDBMGCSXUXAPQO-GWCFXTLKSA-N 1 2 243.266 1.054 10 30 BDEELO C[NH2+][C@]1(C#N)CCO[C@@H](C(F)(F)F)C1 ZINC000306239272 359407231 /nfs/dbraw/zinc/40/72/31/359407231.db2.gz QDOUYMCYCOWTGC-RNFRBKRXSA-N 1 2 208.183 1.209 10 30 BDEELO CN[C@]1(C#N)C[C@@H](C)[N@H+](Cc2ccccc2)C1 ZINC000306252184 359460615 /nfs/dbraw/zinc/46/06/15/359460615.db2.gz GSDOOPBOMKYDRA-OCCSQVGLSA-N 1 2 229.327 1.763 10 30 BDEELO CN[C@]1(C#N)C[C@@H](C)[N@@H+](Cc2ccccc2)C1 ZINC000306252184 359460617 /nfs/dbraw/zinc/46/06/17/359460617.db2.gz GSDOOPBOMKYDRA-OCCSQVGLSA-N 1 2 229.327 1.763 10 30 BDEELO C=CC[N@@H+](C)Cc1ncccc1C(=O)OC ZINC000383757766 367651497 /nfs/dbraw/zinc/65/14/97/367651497.db2.gz RBNUDAYRXPDRQD-UHFFFAOYSA-N 1 2 220.272 1.486 10 30 BDEELO C=CC[N@H+](C)Cc1ncccc1C(=O)OC ZINC000383757766 367651498 /nfs/dbraw/zinc/65/14/98/367651498.db2.gz RBNUDAYRXPDRQD-UHFFFAOYSA-N 1 2 220.272 1.486 10 30 BDEELO O=C[C@@H]1CCC[N@H+](Cc2cscn2)C1 ZINC000054219281 368948505 /nfs/dbraw/zinc/94/85/05/368948505.db2.gz OYXWMLNHCRKVDM-SECBINFHSA-N 1 2 210.302 1.554 10 30 BDEELO O=C[C@@H]1CCC[N@@H+](Cc2cscn2)C1 ZINC000054219281 368948508 /nfs/dbraw/zinc/94/85/08/368948508.db2.gz OYXWMLNHCRKVDM-SECBINFHSA-N 1 2 210.302 1.554 10 30 BDEELO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1ccns1 ZINC000404418053 369427999 /nfs/dbraw/zinc/42/79/99/369427999.db2.gz PTTADZTWCUPQQV-SCZZXKLOSA-N 1 2 207.302 1.925 10 30 BDEELO Cc1cc(N2CCC[C@@H](CO)C2)c(C#N)c(C)[nH+]1 ZINC000156538528 371442559 /nfs/dbraw/zinc/44/25/59/371442559.db2.gz ORXXRRSUMASGBD-GFCCVEGCSA-N 1 2 245.326 1.779 10 30 BDEELO N#C[C@@H](C(=O)Nc1ccccc1)[n+]1ccccc1 ZINC000096474725 371496870 /nfs/dbraw/zinc/49/68/70/371496870.db2.gz MYRRJBFGNTVYDB-ZDUSSCGKSA-O 1 2 238.270 1.677 10 30 BDEELO N#CC(C(=O)Nc1ccccc1)[n+]1ccccc1 ZINC000096474725 371496878 /nfs/dbraw/zinc/49/68/78/371496878.db2.gz MYRRJBFGNTVYDB-ZDUSSCGKSA-O 1 2 238.270 1.677 10 30 BDEELO CCCNC(=O)[C@@H](C)[N@H+](C)[C@@H](C)CC#N ZINC000063095513 169240867 /nfs/dbraw/zinc/24/08/67/169240867.db2.gz NCOUNPFJERPOIR-VHSXEESVSA-N 1 2 211.309 1.135 10 30 BDEELO CCCNC(=O)[C@@H](C)[N@@H+](C)[C@@H](C)CC#N ZINC000063095513 169240869 /nfs/dbraw/zinc/24/08/69/169240869.db2.gz NCOUNPFJERPOIR-VHSXEESVSA-N 1 2 211.309 1.135 10 30 BDEELO C#C[C@@H](C)Oc1cc(N)[nH+]cc1Br ZINC000307586295 384057606 /nfs/dbraw/zinc/05/76/06/384057606.db2.gz PKGSBENCTDXIBW-ZCFIWIBFSA-N 1 2 241.088 1.827 10 30 BDEELO CCC(=O)N[C@H]1CCC[N@H+](CC2(C#N)CC2)C1 ZINC000408111013 134394583 /nfs/dbraw/zinc/39/45/83/134394583.db2.gz XYKSXSBVNZASRV-NSHDSACASA-N 1 2 235.331 1.281 10 30 BDEELO CCC(=O)N[C@H]1CCC[N@@H+](CC2(C#N)CC2)C1 ZINC000408111013 134394585 /nfs/dbraw/zinc/39/45/85/134394585.db2.gz XYKSXSBVNZASRV-NSHDSACASA-N 1 2 235.331 1.281 10 30 BDEELO N#Cc1ccc(N2CCn3cc[nH+]c3C2)cn1 ZINC000149396770 384478145 /nfs/dbraw/zinc/47/81/45/384478145.db2.gz LFLOFEVQCWMNMX-UHFFFAOYSA-N 1 2 225.255 1.170 10 30 BDEELO Cc1nnc(C[NH+]2CCC(C)(C#N)CC2)n1C ZINC000408158170 385576717 /nfs/dbraw/zinc/57/67/17/385576717.db2.gz JFPAPKUPIWXHIE-UHFFFAOYSA-N 1 2 233.319 1.249 10 30 BDEELO Cc1cc(NC[C@@H](O)C(C)(C)C)c(C#N)c[nH+]1 ZINC000399001566 386505031 /nfs/dbraw/zinc/50/50/31/386505031.db2.gz SQFWYDDWCUBEAH-GFCCVEGCSA-N 1 2 233.315 1.503 10 30 BDEELO C=C(C)C[N@@H+](CC)Cc1nnnn1C(C)C ZINC000157573527 387849836 /nfs/dbraw/zinc/84/98/36/387849836.db2.gz JYOTYLXTMJLBAE-UHFFFAOYSA-N 1 2 223.324 1.652 10 30 BDEELO C=C(C)C[N@H+](CC)Cc1nnnn1C(C)C ZINC000157573527 387849840 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/nfs/dbraw/zinc/18/70/48/178187048.db2.gz LBTXAFSTDXRXEX-SECBINFHSA-N 1 2 242.286 1.861 10 30 BDEELO Cc1cc(SC[C@](C)([NH3+])C#N)n(C)n1 ZINC000052311773 178218748 /nfs/dbraw/zinc/21/87/48/178218748.db2.gz JZRJQRSHZPYKTD-SECBINFHSA-N 1 2 210.306 1.062 10 30 BDEELO CCC(CC)NC(=O)C[N@H+](CCC#N)C(C)C ZINC000042530799 168377045 /nfs/dbraw/zinc/37/70/45/168377045.db2.gz RRILEUZCLZELFB-UHFFFAOYSA-N 1 2 239.363 1.915 10 30 BDEELO CCC(CC)NC(=O)C[N@@H+](CCC#N)C(C)C ZINC000042530799 168377046 /nfs/dbraw/zinc/37/70/46/168377046.db2.gz RRILEUZCLZELFB-UHFFFAOYSA-N 1 2 239.363 1.915 10 30 BDEELO CNC(=[NH+]N)c1cc(Cl)ccc1F ZINC000042035088 361927820 /nfs/dbraw/zinc/92/78/20/361927820.db2.gz DPINTJWNICLDLC-UHFFFAOYSA-N 1 2 201.632 1.319 10 30 BDEELO C=C(C)[C@@H](CO)[NH2+][C@@H](C)c1ncc(C)o1 ZINC000389879516 539018048 /nfs/dbraw/zinc/01/80/48/539018048.db2.gz NJUPCISQTXBHKX-VHSXEESVSA-N 1 2 210.277 1.571 10 30 BDEELO Cc1cc(N2CCC(C=O)CC2)nc[nH+]1 ZINC000054268544 343657817 /nfs/dbraw/zinc/65/78/17/343657817.db2.gz UDJYBZIEFJIAST-UHFFFAOYSA-N 1 2 205.261 1.200 10 30 BDEELO CC(=O)N[C@@H]1CCC[N@H+](C[C@@H](C#N)CCC#N)C1 ZINC000249716761 362290015 /nfs/dbraw/zinc/29/00/15/362290015.db2.gz JFBJUYOWDIBYMT-CHWSQXEVSA-N 1 2 248.330 1.030 10 30 BDEELO CC(=O)N[C@@H]1CCC[N@@H+](C[C@@H](C#N)CCC#N)C1 ZINC000249716761 362290019 /nfs/dbraw/zinc/29/00/19/362290019.db2.gz JFBJUYOWDIBYMT-CHWSQXEVSA-N 1 2 248.330 1.030 10 30 BDEELO C=C(Cl)CNc1nc[nH+]c(N)c1Cl ZINC000236360811 344357881 /nfs/dbraw/zinc/35/78/81/344357881.db2.gz NVJMYLOXUCWAGH-UHFFFAOYSA-N 1 2 219.075 1.877 10 30 BDEELO C=C(Cl)CNc1[nH+]cnc(N)c1Cl ZINC000236360811 344357882 /nfs/dbraw/zinc/35/78/82/344357882.db2.gz NVJMYLOXUCWAGH-UHFFFAOYSA-N 1 2 219.075 1.877 10 30 BDEELO Cn1ncc(Cl)c1C[NH2+][C@@H]1CCC[C@H]1C#N ZINC000335622051 345426886 /nfs/dbraw/zinc/42/68/86/345426886.db2.gz FAKAAHKHZGPHQK-WCBMZHEXSA-N 1 2 238.722 1.855 10 30 BDEELO Cc1cccc(N(C)CC[C@@H]([NH3+])C#N)c1 ZINC000062438469 179116457 /nfs/dbraw/zinc/11/64/57/179116457.db2.gz ZPECEJYCNGSACG-LLVKDONJSA-N 1 2 203.289 1.672 10 30 BDEELO CC#CC[N@@H+]1CCO[C@H](Cn2nc(C)cc2C)C1 ZINC000119272614 348208398 /nfs/dbraw/zinc/20/83/98/348208398.db2.gz TVDWVLLWWOYTKO-AWEZNQCLSA-N 1 2 247.342 1.224 10 30 BDEELO CC#CC[N@H+]1CCO[C@H](Cn2nc(C)cc2C)C1 ZINC000119272614 348208401 /nfs/dbraw/zinc/20/84/01/348208401.db2.gz TVDWVLLWWOYTKO-AWEZNQCLSA-N 1 2 247.342 1.224 10 30 BDEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1cnc2n1CCC2 ZINC000597082803 348658896 /nfs/dbraw/zinc/65/88/96/348658896.db2.gz LFJDTGABKUNTKV-JQWIXIFHSA-N 1 2 230.315 1.611 10 30 BDEELO N#C[C@@H]1CCC[C@@H]1NCc1c[nH+]c2n1CCC2 ZINC000597082803 348658899 /nfs/dbraw/zinc/65/88/99/348658899.db2.gz LFJDTGABKUNTKV-JQWIXIFHSA-N 1 2 230.315 1.611 10 30 BDEELO Cc1nccnc1C[NH2+][C@@H]1CCCC[C@@H]1C#N ZINC000598672518 349019661 /nfs/dbraw/zinc/01/96/61/349019661.db2.gz ABBGURMMRFLMRA-VXGBXAGGSA-N 1 2 230.315 1.957 10 30 BDEELO CC(=O)N1CC[NH2+][C@H](c2ccc(C#N)cc2)C1 ZINC000616634954 351117754 /nfs/dbraw/zinc/11/77/54/351117754.db2.gz GKKFZHCUKRUGRD-ZDUSSCGKSA-N 1 2 229.283 1.051 10 30 BDEELO N[NH+]=C(NC1CC1)c1csc(Cl)c1 ZINC000306890541 351299218 /nfs/dbraw/zinc/29/92/18/351299218.db2.gz ZCQTXAVOQIIICZ-UHFFFAOYSA-N 1 2 215.709 1.774 10 30 BDEELO C#C[C@@H]([NH2+]C)c1nscc1Br ZINC000404717831 351921878 /nfs/dbraw/zinc/92/18/78/351921878.db2.gz BLXPPAUZEKSADF-ZCFIWIBFSA-N 1 2 231.118 1.799 10 30 BDEELO CCc1[nH+]ccn1-c1ncc([N+](=O)[O-])cc1C#N ZINC000104302718 188151285 /nfs/dbraw/zinc/15/12/85/188151285.db2.gz JDCFEANWPAOYGE-UHFFFAOYSA-N 1 2 243.226 1.610 10 30 BDEELO N#CCCC[N@@H+]1CCc2cc(N)ccc21 ZINC000019874977 188173860 /nfs/dbraw/zinc/17/38/60/188173860.db2.gz RSVQJUWTABEHJJ-UHFFFAOYSA-N 1 2 201.273 1.935 10 30 BDEELO N#CCCC[N@H+]1CCc2cc(N)ccc21 ZINC000019874977 188173862 /nfs/dbraw/zinc/17/38/62/188173862.db2.gz RSVQJUWTABEHJJ-UHFFFAOYSA-N 1 2 201.273 1.935 10 30 BDEELO C=C(Br)C[NH2+]Cc1ccnc(C)n1 ZINC000038037924 188177234 /nfs/dbraw/zinc/17/72/34/188177234.db2.gz VZNQNAXPUHLXET-UHFFFAOYSA-N 1 2 242.120 1.783 10 30 BDEELO C=C(Br)C[N@H+]1CC[C@@H]1COC ZINC000293661646 353760499 /nfs/dbraw/zinc/76/04/99/353760499.db2.gz UCTMOHAFXPQDQR-MRVPVSSYSA-N 1 2 220.110 1.616 10 30 BDEELO C=C(Br)C[N@@H+]1CC[C@@H]1COC ZINC000293661646 353760500 /nfs/dbraw/zinc/76/05/00/353760500.db2.gz UCTMOHAFXPQDQR-MRVPVSSYSA-N 1 2 220.110 1.616 10 30 BDEELO N#C[C@@H]([C@@H]1CCCOC1)[NH+]1CCCCC1 ZINC000111322406 181057382 /nfs/dbraw/zinc/05/73/82/181057382.db2.gz HPVMVASJDXSMCH-NEPJUHHUSA-N 1 2 208.305 1.791 10 30 BDEELO N#C[C@@H]([NH3+])COc1cc(Cl)ccc1[N+](=O)[O-] ZINC000051625641 181056304 /nfs/dbraw/zinc/05/63/04/181056304.db2.gz RCECSHCDECLSSA-SSDOTTSWSA-N 1 2 241.634 1.478 10 30 BDEELO N#C[C@H]([NH3+])CCn1cnc2ccccc21 ZINC000062440142 181064835 /nfs/dbraw/zinc/06/48/35/181064835.db2.gz JPQDPVUOZOGYDP-SECBINFHSA-N 1 2 200.245 1.277 10 30 BDEELO N#C[C@H]1CCC[C@H]1[NH2+]Cc1cncnc1 ZINC000061892626 181070144 /nfs/dbraw/zinc/07/01/44/181070144.db2.gz FFCKPBJVPHPROO-GHMZBOCLSA-N 1 2 202.261 1.258 10 30 BDEELO N#Cc1ncccc1C[NH+]1CCSCC1 ZINC000061664258 181170524 /nfs/dbraw/zinc/17/05/24/181170524.db2.gz YBBVNXOYEZUSCU-UHFFFAOYSA-N 1 2 219.313 1.502 10 30 BDEELO N/C(CCCCn1cnc2ccccc21)=[NH+]/O ZINC000049580319 181182478 /nfs/dbraw/zinc/18/24/78/181182478.db2.gz PVJRBDOECSUJAP-UHFFFAOYSA-N 1 2 232.287 1.953 10 30 BDEELO Cc1cc(N[C@@H](C)CO)c(C#N)c(C)[nH+]1 ZINC000087975111 356384942 /nfs/dbraw/zinc/38/49/42/356384942.db2.gz JIMGOCJLKAGGIL-QMMMGPOBSA-N 1 2 205.261 1.363 10 30 BDEELO CC[C@H](CO)Nc1cc(C)[nH+]c(C)c1C#N ZINC000087975416 356385454 /nfs/dbraw/zinc/38/54/54/356385454.db2.gz VWTWIIHVOCPMTP-SNVBAGLBSA-N 1 2 219.288 1.753 10 30 BDEELO N#CCC1(CN2CCn3cc[nH+]c3C2)CC1 ZINC000088259503 356645116 /nfs/dbraw/zinc/64/51/16/356645116.db2.gz PHSCNZBSNYJITD-UHFFFAOYSA-N 1 2 216.288 1.393 10 30 BDEELO C=CC[N@@H+](C)C/C(=N/O)c1ccccc1 ZINC000584657090 358308840 /nfs/dbraw/zinc/30/88/40/358308840.db2.gz HJQKYRMCAPWQDC-SEYXRHQNSA-N 1 2 204.273 1.983 10 30 BDEELO C=CC[N@H+](C)C/C(=N/O)c1ccccc1 ZINC000584657090 358308843 /nfs/dbraw/zinc/30/88/43/358308843.db2.gz HJQKYRMCAPWQDC-SEYXRHQNSA-N 1 2 204.273 1.983 10 30 BDEELO CN(C)c1ncc(C[NH2+][C@@H]2CCC[C@H]2C#N)n1C ZINC000070144171 359043457 /nfs/dbraw/zinc/04/34/57/359043457.db2.gz MQEZCLLGIMXGNH-CMPLNLGQSA-N 1 2 247.346 1.268 10 30 BDEELO CN(C)c1[nH+]cc(CN[C@@H]2CCC[C@H]2C#N)n1C ZINC000070144171 359043460 /nfs/dbraw/zinc/04/34/60/359043460.db2.gz MQEZCLLGIMXGNH-CMPLNLGQSA-N 1 2 247.346 1.268 10 30 BDEELO N#Cc1ccc(C[NH+]2CC(O)(C3CC3)C2)c(F)c1 ZINC000089678924 360033680 /nfs/dbraw/zinc/03/36/80/360033680.db2.gz LPHIOMQTNWFZLG-UHFFFAOYSA-N 1 2 246.285 1.654 10 30 BDEELO [NH2+]=C1NC(=Nc2ccncc2)c2ccccc21 ZINC000040802487 181337811 /nfs/dbraw/zinc/33/78/11/181337811.db2.gz YGJXWCXCUZUQFU-UHFFFAOYSA-N 1 2 222.251 1.879 10 30 BDEELO N[NH+]=C(N)c1ccc(Br)cc1F ZINC000042038435 374240175 /nfs/dbraw/zinc/24/01/75/374240175.db2.gz NXDVCQSGDGONIB-UHFFFAOYSA-N 1 2 232.056 1.167 10 30 BDEELO CCOC(=O)CCNc1cc(C)[nH+]c(C)c1C#N ZINC000157494108 384014261 /nfs/dbraw/zinc/01/42/61/384014261.db2.gz HULDUDLVLVDCKD-UHFFFAOYSA-N 1 2 247.298 1.935 10 30 BDEELO COCCN(C)c1cc(C)[nH+]c(C)c1C#N ZINC000157404561 384424342 /nfs/dbraw/zinc/42/43/42/384424342.db2.gz SPOPTKXYFFSUSB-UHFFFAOYSA-N 1 2 219.288 1.653 10 30 BDEELO Cc1cc(NC[C@H](O)C(C)C)c(C#N)c(C)[nH+]1 ZINC000158082526 384784782 /nfs/dbraw/zinc/78/47/82/384784782.db2.gz JZVDEINESKEMLM-ZDUSSCGKSA-N 1 2 233.315 1.999 10 30 BDEELO CN(C)c1nccc(C[NH+]2CCC(C#N)CC2)n1 ZINC000408178935 385616816 /nfs/dbraw/zinc/61/68/16/385616816.db2.gz VNGVQIJYQDOOTH-UHFFFAOYSA-N 1 2 245.330 1.278 10 30 BDEELO C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]1([NH3+])C#N ZINC000260510429 385886995 /nfs/dbraw/zinc/88/69/95/385886995.db2.gz NZYARUVJKPPVIN-SKDRFNHKSA-N 1 2 239.319 1.484 10 30 BDEELO Cn1cc[nH+]c1CN[C@@H]1CCC[C@H]1C#N ZINC000061892576 386552535 /nfs/dbraw/zinc/55/25/35/386552535.db2.gz QKSNWHAJJPQXBP-VHSXEESVSA-N 1 2 204.277 1.202 10 30 BDEELO Cn1ccnc1C[NH2+][C@@H]1CCC[C@H]1C#N ZINC000061892576 386552541 /nfs/dbraw/zinc/55/25/41/386552541.db2.gz QKSNWHAJJPQXBP-VHSXEESVSA-N 1 2 204.277 1.202 10 30 BDEELO C#C[C@@H]([NH2+]C)c1nn(C)cc1Br ZINC000575483852 387195282 /nfs/dbraw/zinc/19/52/82/387195282.db2.gz RIXHMCKEZGKDNI-SSDOTTSWSA-N 1 2 228.093 1.076 10 30 BDEELO O=C1C=CC=C/C1=C1/N[NH+]=C2CCCCCN21 ZINC000100487554 388449626 /nfs/dbraw/zinc/44/96/26/388449626.db2.gz DPDKVBKOYINOLM-JLHYYAGUSA-N 1 2 229.283 1.686 10 30 BDEELO C[C@@H](CC#N)[NH2+][C@H](CO)c1ccccc1 ZINC000063002631 134395811 /nfs/dbraw/zinc/39/58/11/134395811.db2.gz WCSIEIGBOXRRMW-CMPLNLGQSA-N 1 2 204.273 1.612 10 30 BDEELO C=C(C)C[N@@H+]1CCCC[C@@H]1c1nnc[nH]1 ZINC000121815440 135225575 /nfs/dbraw/zinc/22/55/75/135225575.db2.gz VYJVERMKUKORLP-SNVBAGLBSA-N 1 2 206.293 1.908 10 30 BDEELO C=C(C)C[N@H+]1CCCC[C@@H]1c1nnc[nH]1 ZINC000121815440 135225576 /nfs/dbraw/zinc/22/55/76/135225576.db2.gz VYJVERMKUKORLP-SNVBAGLBSA-N 1 2 206.293 1.908 10 30 BDEELO N#CC1(CN2CCn3cc[nH+]c3C2)CC1 ZINC000334416313 135395950 /nfs/dbraw/zinc/39/59/50/135395950.db2.gz QHYJWCWYLSAEPG-UHFFFAOYSA-N 1 2 202.261 1.002 10 30 BDEELO COC(=O)c1ccc(C[NH2+][C@H]2CCC[C@@H]2C#N)o1 ZINC000061892491 398107516 /nfs/dbraw/zinc/10/75/16/398107516.db2.gz CULNSALZGAWCPI-KOLCDFICSA-N 1 2 248.282 1.848 10 30 BDEELO CCN[C@H](C#N)C[NH+]1CCC(C)(C)CC1 ZINC000061821685 170155847 /nfs/dbraw/zinc/15/58/47/170155847.db2.gz LIYXYDIISNBNPO-LLVKDONJSA-N 1 2 209.337 1.610 10 30 BDEELO CCc1c(C)nn(C[C@](C)([NH3+])C#N)c1C ZINC000045207114 171741286 /nfs/dbraw/zinc/74/12/86/171741286.db2.gz PBVAPZNVOFVKBM-LLVKDONJSA-N 1 2 206.293 1.303 10 30 BDEELO COCC[N@H+](CCC#N)Cc1ccccc1N ZINC000071221668 174289266 /nfs/dbraw/zinc/28/92/66/174289266.db2.gz NSBZUVAOKSADLC-UHFFFAOYSA-N 1 2 233.315 1.631 10 30 BDEELO COCC[N@@H+](CCC#N)Cc1ccccc1N ZINC000071221668 174289267 /nfs/dbraw/zinc/28/92/67/174289267.db2.gz NSBZUVAOKSADLC-UHFFFAOYSA-N 1 2 233.315 1.631 10 30 BDEELO COc1ccc(OC)c([C@@H]([NH3+])CC#N)c1 ZINC000071510022 175167796 /nfs/dbraw/zinc/16/77/96/175167796.db2.gz XAALMFFPWWJBDJ-JTQLQIEISA-N 1 2 206.245 1.617 10 30 BDEELO C[C@@]([NH3+])(C#N)COc1cccc(F)c1F ZINC000062653124 176510019 /nfs/dbraw/zinc/51/00/19/176510019.db2.gz YSZUGCVPEYDIEF-SNVBAGLBSA-N 1 2 212.199 1.585 10 30 BDEELO C=CCCC[N@@H+](C)Cc1nnnn1C(C)C ZINC000121137968 534708264 /nfs/dbraw/zinc/70/82/64/534708264.db2.gz FIFJKVFWXQRETC-UHFFFAOYSA-N 1 2 223.324 1.652 10 30 BDEELO C=CCCC[N@H+](C)Cc1nnnn1C(C)C ZINC000121137968 534708270 /nfs/dbraw/zinc/70/82/70/534708270.db2.gz FIFJKVFWXQRETC-UHFFFAOYSA-N 1 2 223.324 1.652 10 30 BDEELO CCc1ccc(CSC[C@@H]([NH3+])C#N)o1 ZINC000757167783 582549003 /nfs/dbraw/zinc/54/90/03/582549003.db2.gz XVVPIIFDARHSIZ-QMMMGPOBSA-N 1 2 210.302 1.926 10 30 BDEELO Cn1c(Cl)cnc1C[NH2+][C@H]1CCC[C@@H]1C#N ZINC000301021371 592526479 /nfs/dbraw/zinc/52/64/79/592526479.db2.gz NOOXBLCUHWLGJR-BDAKNGLRSA-N 1 2 238.722 1.855 10 30 BDEELO C[C@@H]([NH2+]CC#Cc1ccccc1)c1cn(C)nn1 ZINC000720601070 712857313 /nfs/dbraw/zinc/85/73/13/712857313.db2.gz GXLVDHFXOSCLQX-GFCCVEGCSA-N 1 2 240.310 1.517 10 30 BDEELO Cc1cc(OC[C@@H]([NH3+])C#N)ccc1Cl ZINC000019666028 178212297 /nfs/dbraw/zinc/21/22/97/178212297.db2.gz TZLXWMPVQYOANJ-QMMMGPOBSA-N 1 2 210.664 1.878 10 30 BDEELO C#Cc1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000146296224 342767927 /nfs/dbraw/zinc/76/79/27/342767927.db2.gz NYFDERBXIMWIBT-UHFFFAOYSA-N 1 2 231.295 1.379 10 30 BDEELO C[C@H]1CN(C(=O)OC(C)(C)C)C[C@]([NH3+])(C#N)C1 ZINC000401758739 343218551 /nfs/dbraw/zinc/21/85/51/343218551.db2.gz ARZDGGODONZJQD-BXKDBHETSA-N 1 2 239.319 1.484 10 30 BDEELO Cc1ccc(C(=O)/C=N/N2CC[NH+](C)CC2)cc1 ZINC000031879275 343226073 /nfs/dbraw/zinc/22/60/73/343226073.db2.gz PLNFNWUUHPIZQJ-RVDMUPIBSA-N 1 2 245.326 1.411 10 30 BDEELO Cc1cc(N2CC[C@@H](O)[C@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000166257068 136327497 /nfs/dbraw/zinc/32/74/97/136327497.db2.gz NMRMZFDRIYNOTG-YMTOWFKASA-N 1 2 245.326 1.777 10 30 BDEELO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1ccc(CO)o1 ZINC000081556202 344144946 /nfs/dbraw/zinc/14/49/46/344144946.db2.gz KYNHAYNUDWESJJ-SKDRFNHKSA-N 1 2 220.272 1.554 10 30 BDEELO C[C@]([NH3+])(C#N)COc1ccccc1Cl ZINC000238451409 345051273 /nfs/dbraw/zinc/05/12/73/345051273.db2.gz VZHPLIQYLKVWOD-JTQLQIEISA-N 1 2 210.664 1.960 10 30 BDEELO CCC(C#N)(CC)C(=O)N1CCn2cc[nH+]c2C1 ZINC000062255340 345031295 /nfs/dbraw/zinc/03/12/95/345031295.db2.gz KBWGYECPHLCTET-UHFFFAOYSA-N 1 2 246.314 1.555 10 30 BDEELO Cn1cnc([N+](=O)[O-])c1C[NH+]1CCC(C#N)CC1 ZINC000408307363 345104067 /nfs/dbraw/zinc/10/40/67/345104067.db2.gz DLNBKKDZRUDPRG-UHFFFAOYSA-N 1 2 249.274 1.064 10 30 BDEELO C=C1CCN(C(=O)[C@H]2CC(F)(F)C[NH2+]2)CC1 ZINC000201502302 345730008 /nfs/dbraw/zinc/73/00/08/345730008.db2.gz GURSZYCYPPDDFW-SECBINFHSA-N 1 2 230.258 1.162 10 30 BDEELO C[C@@H](C#N)C[N@H+](C)[C@H]1CCCCCC1=O ZINC000251063863 362835714 /nfs/dbraw/zinc/83/57/14/362835714.db2.gz CUJQXCSPFGCEIR-QWRGUYRKSA-N 1 2 208.305 1.980 10 30 BDEELO C[C@@H](C#N)C[N@@H+](C)[C@H]1CCCCCC1=O ZINC000251063863 362835718 /nfs/dbraw/zinc/83/57/18/362835718.db2.gz CUJQXCSPFGCEIR-QWRGUYRKSA-N 1 2 208.305 1.980 10 30 BDEELO CN1CC[NH2+][C@H](c2ccccc2C#N)C1 ZINC000616632892 351113450 /nfs/dbraw/zinc/11/34/50/351113450.db2.gz RORVGMRNSALMLJ-LBPRGKRZSA-N 1 2 201.273 1.134 10 30 BDEELO CC[N@@H+]1CCOC[C@H]1c1cccc(C#N)c1 ZINC000616641838 351152454 /nfs/dbraw/zinc/15/24/54/351152454.db2.gz RQLXXXPJOXLJJY-ZDUSSCGKSA-N 1 2 216.284 1.951 10 30 BDEELO CC[N@H+]1CCOC[C@H]1c1cccc(C#N)c1 ZINC000616641838 351152459 /nfs/dbraw/zinc/15/24/59/351152459.db2.gz RQLXXXPJOXLJJY-ZDUSSCGKSA-N 1 2 216.284 1.951 10 30 BDEELO C[N@@H+]1CCO[C@H](c2ccccc2C#N)C1 ZINC000616643342 351156138 /nfs/dbraw/zinc/15/61/38/351156138.db2.gz ICVPRBATQAHQTI-LBPRGKRZSA-N 1 2 202.257 1.561 10 30 BDEELO C[N@H+]1CCO[C@H](c2ccccc2C#N)C1 ZINC000616643342 351156142 /nfs/dbraw/zinc/15/61/42/351156142.db2.gz ICVPRBATQAHQTI-LBPRGKRZSA-N 1 2 202.257 1.561 10 30 BDEELO N#C[C@H]1OCC[C@H]1[NH2+]Cc1ccccc1 ZINC000307086070 351470884 /nfs/dbraw/zinc/47/08/84/351470884.db2.gz NAQFJGJXGYCLNZ-VXGBXAGGSA-N 1 2 202.257 1.457 10 30 BDEELO Cc1nccc(C[NH2+]Cc2ccccc2C#N)n1 ZINC000038038026 188116975 /nfs/dbraw/zinc/11/69/75/188116975.db2.gz WBQIDJHKJUGKSC-UHFFFAOYSA-N 1 2 238.294 1.947 10 30 BDEELO Cc1ccc(CC(=O)NCCC/C(N)=[NH+]/O)cc1 ZINC000054135711 188126973 /nfs/dbraw/zinc/12/69/73/188126973.db2.gz BREJXBDZQMSEJP-UHFFFAOYSA-N 1 2 249.314 1.180 10 30 BDEELO N#C[C@@H]([NH2+]C[C@H]1CCCO1)C1CCOCC1 ZINC000052178784 181057234 /nfs/dbraw/zinc/05/72/34/181057234.db2.gz HTRGQYDYYUVVFW-VXGBXAGGSA-N 1 2 224.304 1.074 10 30 BDEELO N#C[C@@H]([NH3+])CCSc1nc2ccccc2[nH]1 ZINC000062453949 181055135 /nfs/dbraw/zinc/05/51/35/181055135.db2.gz LDBXLKBAIMGIEA-QMMMGPOBSA-N 1 2 232.312 1.896 10 30 BDEELO N#C[C@@H]([NH3+])CCOc1ccc(F)c(F)c1 ZINC000019666785 181055939 /nfs/dbraw/zinc/05/59/39/181055939.db2.gz NOMNIOYIRVCTLG-ZETCQYMHSA-N 1 2 212.199 1.585 10 30 BDEELO N#C[C@@H]1CCC[C@H]1[NH2+]Cc1ccncn1 ZINC000061892596 181061019 /nfs/dbraw/zinc/06/10/19/181061019.db2.gz PAERYZNKDADVTQ-GXSJLCMTSA-N 1 2 202.261 1.258 10 30 BDEELO N#C[C@](N)(Cn1cc[nH+]c1)c1ccccc1 ZINC000045183615 181070964 /nfs/dbraw/zinc/07/09/64/181070964.db2.gz WMZBFYVJKUWWNF-LBPRGKRZSA-N 1 2 212.256 1.261 10 30 BDEELO N[NH+]=C(N)c1cc(Br)ccc1F ZINC000042038437 181184005 /nfs/dbraw/zinc/18/40/05/181184005.db2.gz VJBWFEFMFNZZLX-UHFFFAOYSA-N 1 2 232.056 1.167 10 30 BDEELO COc1cc(C[NH2+][C@H]2CCC[C@@H]2C#N)sn1 ZINC000399136608 355760652 /nfs/dbraw/zinc/76/06/52/355760652.db2.gz XCGRFFNETOJABF-SCZZXKLOSA-N 1 2 237.328 1.934 10 30 BDEELO Cc1cc(N2CC(C)(O)C2)c(C#N)c(C)[nH+]1 ZINC000087975576 356385408 /nfs/dbraw/zinc/38/54/08/356385408.db2.gz ANTCTWKTRWXPIA-UHFFFAOYSA-N 1 2 217.272 1.141 10 30 BDEELO C=C=CC(=O)Nc1cc(C)[nH+]cc1OC1CC1 ZINC000675080883 538520440 /nfs/dbraw/zinc/52/04/40/538520440.db2.gz XCXOHNGPFHIACR-UHFFFAOYSA-N 1 2 230.267 1.315 10 30 BDEELO C=CCNC(=O)[C@H](C)[NH2+][C@H](C)c1ncc(C)o1 ZINC000230641682 357543250 /nfs/dbraw/zinc/54/32/50/357543250.db2.gz YJRXDZIXERMDGH-VHSXEESVSA-N 1 2 237.303 1.324 10 30 BDEELO C[NH2+][C@@]1(C#N)CCO[C@H](C(F)(F)F)C1 ZINC000306239255 359396608 /nfs/dbraw/zinc/39/66/08/359396608.db2.gz QDOUYMCYCOWTGC-BQBZGAKWSA-N 1 2 208.183 1.209 10 30 BDEELO N#CCc1cc(OC(F)(F)F)cc(N)[nH+]1 ZINC000238704516 361364392 /nfs/dbraw/zinc/36/43/92/361364392.db2.gz VZMHKNICRUGKKV-UHFFFAOYSA-N 1 2 217.150 1.628 10 30 BDEELO [NH2+]=C1NC(=Nc2ccccn2)c2ccccc21 ZINC000039212857 181337623 /nfs/dbraw/zinc/33/76/23/181337623.db2.gz WZWHQZVTUJWVIK-UHFFFAOYSA-N 1 2 222.251 1.879 10 30 BDEELO Cc1sc(C(N)=[NH+]N)cc1Br ZINC000227942154 371961989 /nfs/dbraw/zinc/96/19/89/371961989.db2.gz MNULFKTXGFXBMQ-UHFFFAOYSA-N 1 2 234.122 1.398 10 30 BDEELO N#C[C@]([NH3+])(Cn1cc(Cl)cn1)C1CC1 ZINC000068904308 373087661 /nfs/dbraw/zinc/08/76/61/373087661.db2.gz JXYOVGMARUVCIA-VIFPVBQESA-N 1 2 210.668 1.168 10 30 BDEELO OCC#Cc1cc(F)ccc1C[NH+]1CCOCC1 ZINC000049615634 183031740 /nfs/dbraw/zinc/03/17/40/183031740.db2.gz CCAXPFPOORYOTL-UHFFFAOYSA-N 1 2 249.285 1.002 10 30 BDEELO CCCCCCCC[N@@H+]1CCOC[C@@H]1C(N)=O ZINC000179725020 134320210 /nfs/dbraw/zinc/32/02/10/134320210.db2.gz XJQCRAMGBCZXBD-GFCCVEGCSA-N 1 2 242.363 1.533 10 30 BDEELO CCCCCCCC[N@H+]1CCOC[C@@H]1C(N)=O ZINC000179725020 134320211 /nfs/dbraw/zinc/32/02/11/134320211.db2.gz XJQCRAMGBCZXBD-GFCCVEGCSA-N 1 2 242.363 1.533 10 30 BDEELO CCc1nnc([C@@H](C)[NH+]2CCC(C#N)CC2)o1 ZINC000111209677 384576874 /nfs/dbraw/zinc/57/68/74/384576874.db2.gz GZUULEWLGHHLGP-SECBINFHSA-N 1 2 234.303 1.929 10 30 BDEELO C=C(C)C[N@@H+]1C[C@@H](O)C[C@@H]1c1nc(C)no1 ZINC000408388274 385807791 /nfs/dbraw/zinc/80/77/91/385807791.db2.gz BGNKGEOSDFAWOG-VHSXEESVSA-N 1 2 223.276 1.062 10 30 BDEELO C=C(C)C[N@H+]1C[C@@H](O)C[C@@H]1c1nc(C)no1 ZINC000408388274 385807797 /nfs/dbraw/zinc/80/77/97/385807797.db2.gz BGNKGEOSDFAWOG-VHSXEESVSA-N 1 2 223.276 1.062 10 30 BDEELO Cc1cc(C)nc(SC[C@@H]([NH3+])C#N)n1 ZINC000051608141 385860218 /nfs/dbraw/zinc/86/02/18/385860218.db2.gz LXMNEOWLQMTACG-QMMMGPOBSA-N 1 2 208.290 1.036 10 30 BDEELO Cn1nccc1C[NH2+][C@@H]1CCC[C@@H]1C#N ZINC000061892030 386553626 /nfs/dbraw/zinc/55/36/26/386553626.db2.gz FIIWKQNVNXEZPP-MWLCHTKSSA-N 1 2 204.277 1.202 10 30 BDEELO CC[NH2+][C@@H](C#N)CCNC(=O)OC(C)(C)C ZINC000226214799 387549189 /nfs/dbraw/zinc/54/91/89/387549189.db2.gz MNJUWORBBKBHNX-SECBINFHSA-N 1 2 227.308 1.403 10 30 BDEELO C=CC[C@H](CO)Nc1cc(C)[nH+]c(C)c1C#N ZINC000302145017 134157546 /nfs/dbraw/zinc/15/75/46/134157546.db2.gz QRYDTCLIIDGITK-LLVKDONJSA-N 1 2 231.299 1.919 10 30 BDEELO C[C@@H]([C@H]([NH3+])C#N)n1cc(Br)cn1 ZINC000575510017 397970826 /nfs/dbraw/zinc/97/08/26/397970826.db2.gz SOURGCBWKSKJGQ-CAHLUQPWSA-N 1 2 229.081 1.057 10 30 BDEELO C[C@H]1N(C(=O)OC(C)(C)C)CCC[C@]1([NH3+])C#N ZINC000260716699 398103397 /nfs/dbraw/zinc/10/33/97/398103397.db2.gz JZVAAVYNKNHCTF-SKDRFNHKSA-N 1 2 239.319 1.627 10 30 BDEELO C(#Cc1ccccc1)CN[C@H]1C[NH+]2CCC1CC2 ZINC000051814081 166224942 /nfs/dbraw/zinc/22/49/42/166224942.db2.gz FULQQMWKVAHCBL-INIZCTEOSA-N 1 2 240.350 1.722 10 30 BDEELO C=CC[NH+]1CCC([N@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000038042596 166352706 /nfs/dbraw/zinc/35/27/06/166352706.db2.gz IVRFWAPZLAJKTD-GFCCVEGCSA-N 1 2 238.331 1.186 10 30 BDEELO C=CC[NH+]1CCC([N@@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000038042596 166352707 /nfs/dbraw/zinc/35/27/07/166352707.db2.gz IVRFWAPZLAJKTD-GFCCVEGCSA-N 1 2 238.331 1.186 10 30 BDEELO CC(C)[C@@H](C)NC(=O)C[N@H+](CCC#N)C(C)C ZINC000042530819 167373767 /nfs/dbraw/zinc/37/37/67/167373767.db2.gz MIOXAYKIPZRAJN-GFCCVEGCSA-N 1 2 239.363 1.771 10 30 BDEELO CC(C)[C@@H](C)NC(=O)C[N@@H+](CCC#N)C(C)C ZINC000042530819 167373768 /nfs/dbraw/zinc/37/37/68/167373768.db2.gz MIOXAYKIPZRAJN-GFCCVEGCSA-N 1 2 239.363 1.771 10 30 BDEELO C[N@@H+]1CC[C@](C#N)(Nc2cccc(F)c2)C1 ZINC000061990889 173161964 /nfs/dbraw/zinc/16/19/64/173161964.db2.gz ZMVIAKHWKSDRLF-GFCCVEGCSA-N 1 2 219.263 1.835 10 30 BDEELO C[N@H+]1CC[C@](C#N)(Nc2cccc(F)c2)C1 ZINC000061990889 173161966 /nfs/dbraw/zinc/16/19/66/173161966.db2.gz ZMVIAKHWKSDRLF-GFCCVEGCSA-N 1 2 219.263 1.835 10 30 BDEELO COc1ccc(C)cc1C[N@H+](C)C/C(N)=N/O ZINC000058443777 175075090 /nfs/dbraw/zinc/07/50/90/175075090.db2.gz CAVDHHDVSAVFFN-UHFFFAOYSA-N 1 2 237.303 1.182 10 30 BDEELO COc1ccc(C)cc1C[N@@H+](C)C/C(N)=N/O ZINC000058443777 175075091 /nfs/dbraw/zinc/07/50/91/175075091.db2.gz CAVDHHDVSAVFFN-UHFFFAOYSA-N 1 2 237.303 1.182 10 30 BDEELO COc1ccc(OC)c([C@H]([NH3+])CC#N)c1 ZINC000071510021 175168614 /nfs/dbraw/zinc/16/86/14/175168614.db2.gz XAALMFFPWWJBDJ-SNVBAGLBSA-N 1 2 206.245 1.617 10 30 BDEELO CCc1nnc(C[NH+]2CCC(CC#N)CC2)n1C ZINC000541955048 325001498 /nfs/dbraw/zinc/00/14/98/325001498.db2.gz UIGQKUSBQUIIBO-UHFFFAOYSA-N 1 2 247.346 1.503 10 30 BDEELO C[C@@H](CCC#N)N1CCn2cc[nH+]c2C1 ZINC000566300887 326030621 /nfs/dbraw/zinc/03/06/21/326030621.db2.gz JGONOQZCPXPPMM-JTQLQIEISA-N 1 2 204.277 1.391 10 30 BDEELO CN1CCCc2cc([C@@H]([NH3+])C#N)ccc21 ZINC000050287393 536397202 /nfs/dbraw/zinc/39/72/02/536397202.db2.gz FJALLPHJGHFCCV-NSHDSACASA-N 1 2 201.273 1.592 10 30 BDEELO CC(C)C(=O)C(=N)C[N@H+](C)Cc1ccccc1 ZINC000685962154 537944646 /nfs/dbraw/zinc/94/46/46/537944646.db2.gz WPBZIZDQVONJBT-CYBMUJFWSA-N 1 2 232.327 1.591 10 30 BDEELO CC(C)C(=O)C(=N)C[N@@H+](C)Cc1ccccc1 ZINC000685962154 537944651 /nfs/dbraw/zinc/94/46/51/537944651.db2.gz WPBZIZDQVONJBT-CYBMUJFWSA-N 1 2 232.327 1.591 10 30 BDEELO Cc1nn(-c2cc(C)[nH+]c(C)n2)cc1C#N ZINC000757191710 586435983 /nfs/dbraw/zinc/43/59/83/586435983.db2.gz QOUULHPIIRXPFX-UHFFFAOYSA-N 1 2 213.244 1.459 10 30 BDEELO C#C[C@H](CC)[NH2+]Cc1csc(COC)n1 ZINC000380347678 712891730 /nfs/dbraw/zinc/89/17/30/712891730.db2.gz ULADUTPSZJTGMG-SECBINFHSA-N 1 2 224.329 1.791 10 30 BDEELO CCCC(=O)C(=N)C[N@H+](C)Cc1ccccc1 ZINC000685958960 538906308 /nfs/dbraw/zinc/90/63/08/538906308.db2.gz GQXXWSOCUAHOGT-LPZVBRGNSA-N 1 2 232.327 1.591 10 30 BDEELO CCCC(=O)C(=N)C[N@@H+](C)Cc1ccccc1 ZINC000685958960 538906309 /nfs/dbraw/zinc/90/63/09/538906309.db2.gz GQXXWSOCUAHOGT-LPZVBRGNSA-N 1 2 232.327 1.591 10 30 BDEELO Cc1cc(C[NH2+][C@H]2CCC[C@H]2C#N)on1 ZINC000054828006 178040697 /nfs/dbraw/zinc/04/06/97/178040697.db2.gz FQFZOJMEKUGSMV-ONGXEEELSA-N 1 2 205.261 1.765 10 30 BDEELO Cc1cc(NC[C@]2(O)CCOC2)c(C#N)c(C)[nH+]1 ZINC000229623406 178170544 /nfs/dbraw/zinc/17/05/44/178170544.db2.gz VQOYZARRYLSUNB-CYBMUJFWSA-N 1 2 247.298 1.133 10 30 BDEELO COc1cc(C#N)ncc1-n1c[nH+]c(C)c1 ZINC000116826852 342938023 /nfs/dbraw/zinc/93/80/23/342938023.db2.gz BQFVIVASGWEARS-UHFFFAOYSA-N 1 2 214.228 1.456 10 30 BDEELO Cc1cccnc1C[N@@H+]1CCCC[C@H]1/C(N)=N/O ZINC000166202756 136307822 /nfs/dbraw/zinc/30/78/22/136307822.db2.gz ABPIKYBQBFHPGW-LBPRGKRZSA-N 1 2 248.330 1.491 10 30 BDEELO Cc1cccnc1C[N@H+]1CCCC[C@H]1/C(N)=N/O ZINC000166202756 136307823 /nfs/dbraw/zinc/30/78/23/136307823.db2.gz ABPIKYBQBFHPGW-LBPRGKRZSA-N 1 2 248.330 1.491 10 30 BDEELO Cn1ccnc1C[NH2+][C@H]1CCCC[C@H]1C#N ZINC000070853320 343514470 /nfs/dbraw/zinc/51/44/70/343514470.db2.gz AIRDFUZDSKQRIO-QWRGUYRKSA-N 1 2 218.304 1.592 10 30 BDEELO Cn1cc[nH+]c1CN[C@H]1CCCC[C@H]1C#N ZINC000070853320 343514471 /nfs/dbraw/zinc/51/44/71/343514471.db2.gz AIRDFUZDSKQRIO-QWRGUYRKSA-N 1 2 218.304 1.592 10 30 BDEELO Cc1ocnc1C[N@@H+]1CCC[C@@H](C=O)C1 ZINC000128609523 349891997 /nfs/dbraw/zinc/89/19/97/349891997.db2.gz PEWYIEQBCTZWQN-SNVBAGLBSA-N 1 2 208.261 1.394 10 30 BDEELO Cc1ocnc1C[N@H+]1CCC[C@@H](C=O)C1 ZINC000128609523 349891999 /nfs/dbraw/zinc/89/19/99/349891999.db2.gz PEWYIEQBCTZWQN-SNVBAGLBSA-N 1 2 208.261 1.394 10 30 BDEELO C[C@H](C#N)C[N@H+](C)[C@H]1CCCCCC1=O ZINC000251063860 362835507 /nfs/dbraw/zinc/83/55/07/362835507.db2.gz CUJQXCSPFGCEIR-MNOVXSKESA-N 1 2 208.305 1.980 10 30 BDEELO C[C@H](C#N)C[N@@H+](C)[C@H]1CCCCCC1=O ZINC000251063860 362835510 /nfs/dbraw/zinc/83/55/10/362835510.db2.gz CUJQXCSPFGCEIR-MNOVXSKESA-N 1 2 208.305 1.980 10 30 BDEELO C/C(=N\O)C(=O)CCCCCC[NH+](C)C ZINC000020159977 187418912 /nfs/dbraw/zinc/41/89/12/187418912.db2.gz STOIIUDOPPAJHU-ZRDIBKRKSA-N 1 2 214.309 1.918 10 30 BDEELO Cc1[nH+]c2ccccc2n1CCC/C(N)=N/O ZINC000019486230 180103302 /nfs/dbraw/zinc/10/33/02/180103302.db2.gz AISSKHOLEAWMCE-UHFFFAOYSA-N 1 2 232.287 1.871 10 30 BDEELO Cc1nc2sccn2c1C[NH2+]CCC#N ZINC000037240197 180117795 /nfs/dbraw/zinc/11/77/95/180117795.db2.gz QRURLJLVLJLDOJ-UHFFFAOYSA-N 1 2 220.301 1.708 10 30 BDEELO CNC(=[NH+]N)c1cc(Br)oc1C ZINC000307164381 351529651 /nfs/dbraw/zinc/52/96/51/351529651.db2.gz JTLIHGNSOFNWKE-UHFFFAOYSA-N 1 2 232.081 1.190 10 30 BDEELO N#C[C@@H]([NH2+]C1CCCC1)C1CCOCC1 ZINC000052178922 188157590 /nfs/dbraw/zinc/15/75/90/188157590.db2.gz JWSKYDCZFSOGOJ-GFCCVEGCSA-N 1 2 208.305 1.837 10 30 BDEELO C=C(C)C[N@@H+]1CCO[C@H](c2cnn(CC)c2)C1 ZINC000190759301 353411552 /nfs/dbraw/zinc/41/15/52/353411552.db2.gz CTNLJQBCQAHZGI-ZDUSSCGKSA-N 1 2 235.331 1.852 10 30 BDEELO C=C(C)C[N@H+]1CCO[C@H](c2cnn(CC)c2)C1 ZINC000190759301 353411553 /nfs/dbraw/zinc/41/15/53/353411553.db2.gz CTNLJQBCQAHZGI-ZDUSSCGKSA-N 1 2 235.331 1.852 10 30 BDEELO N#C[C@@H]([NH3+])CCn1ccc(C(F)(F)F)n1 ZINC000062440614 181055905 /nfs/dbraw/zinc/05/59/05/181055905.db2.gz RTAJBNOATXQPMI-LURJTMIESA-N 1 2 218.182 1.143 10 30 BDEELO N#C[C@@H]([NH3+])Cn1cc(-c2ccccc2)cn1 ZINC000054961831 181056452 /nfs/dbraw/zinc/05/64/52/181056452.db2.gz GOZPGGXXVQCAHU-GFCCVEGCSA-N 1 2 212.256 1.401 10 30 BDEELO N#C[C@H]([NH3+])CCOc1ccc(F)c(F)c1 ZINC000019666788 181064583 /nfs/dbraw/zinc/06/45/83/181064583.db2.gz NOMNIOYIRVCTLG-SSDOTTSWSA-N 1 2 212.199 1.585 10 30 BDEELO N#C[C@H]([NH3+])CCOc1ccc2c(c1)CCC2 ZINC000019666694 181064828 /nfs/dbraw/zinc/06/48/28/181064828.db2.gz ZWCKLEGMVWREKT-GFCCVEGCSA-N 1 2 216.284 1.795 10 30 BDEELO Cc1cc(N(C)C[C@H](C)O)c(C#N)c(C)[nH+]1 ZINC000087975093 356380783 /nfs/dbraw/zinc/38/07/83/356380783.db2.gz BXVQORRCTWJJPE-VIFPVBQESA-N 1 2 219.288 1.387 10 30 BDEELO N#C[C@H](C[N@@H+]1C[C@@H]2C[C@@H]2C1)C(F)(F)F ZINC000306561269 360438987 /nfs/dbraw/zinc/43/89/87/360438987.db2.gz SNRZFLXORHXBTQ-GJMOJQLCSA-N 1 2 204.195 1.640 10 30 BDEELO N#C[C@H](C[N@H+]1C[C@@H]2C[C@@H]2C1)C(F)(F)F ZINC000306561269 360438989 /nfs/dbraw/zinc/43/89/89/360438989.db2.gz SNRZFLXORHXBTQ-GJMOJQLCSA-N 1 2 204.195 1.640 10 30 BDEELO CCn1c[nH+]cc1[C@H]1CCC[C@H](C=O)O1 ZINC000306563021 360440026 /nfs/dbraw/zinc/44/00/26/360440026.db2.gz PCWSIZCBZVOOHE-MWLCHTKSSA-N 1 2 208.261 1.712 10 30 BDEELO C[C@H]([NH2+][C@@H]1CCCC[C@H]1C#N)c1nncn1C ZINC000251236232 369740713 /nfs/dbraw/zinc/74/07/13/369740713.db2.gz DGWCTXXNWGJHRI-GARJFASQSA-N 1 2 233.319 1.548 10 30 BDEELO Cc1cc(N(C)CC(=O)N(C)C)c(C#N)c(C)[nH+]1 ZINC000156539862 371442464 /nfs/dbraw/zinc/44/24/64/371442464.db2.gz CNHYWNKFLXSOJH-UHFFFAOYSA-N 1 2 246.314 1.095 10 30 BDEELO COC(=O)c1ccccc1/[NH+]=C\N(C)C ZINC000095924289 384410888 /nfs/dbraw/zinc/41/08/88/384410888.db2.gz OWQMAKRMHORJCK-WQLSENKSSA-N 1 2 206.245 1.695 10 30 BDEELO CC#CCC[N@@H+]1CCO[C@@H](c2nccs2)C1 ZINC000155661018 384747258 /nfs/dbraw/zinc/74/72/58/384747258.db2.gz KCACDCOQKFNCMI-LLVKDONJSA-N 1 2 236.340 1.930 10 30 BDEELO CC#CCC[N@H+]1CCO[C@@H](c2nccs2)C1 ZINC000155661018 384747266 /nfs/dbraw/zinc/74/72/66/384747266.db2.gz KCACDCOQKFNCMI-LLVKDONJSA-N 1 2 236.340 1.930 10 30 BDEELO N#CC1(C(=O)N2CCn3cc[nH+]c3C2)CCCC1 ZINC000062255306 385111332 /nfs/dbraw/zinc/11/13/32/385111332.db2.gz OTXAOPPUHDPCRX-UHFFFAOYSA-N 1 2 244.298 1.309 10 30 BDEELO Cc1cc(NCCn2cc[nH+]c2)c(C#N)c(C)n1 ZINC000157408210 385168592 /nfs/dbraw/zinc/16/85/92/385168592.db2.gz XFOCPMDLYCMFCD-UHFFFAOYSA-N 1 2 241.298 1.879 10 30 BDEELO Cc1cn[nH]c1C[NH2+][C@@H]1CCC[C@H]1C#N ZINC000308948879 385309250 /nfs/dbraw/zinc/30/92/50/385309250.db2.gz OOTXUWJBNRUDBD-VHSXEESVSA-N 1 2 204.277 1.500 10 30 BDEELO Cc1c[nH]nc1C[NH2+][C@@H]1CCC[C@H]1C#N ZINC000308948879 385309254 /nfs/dbraw/zinc/30/92/54/385309254.db2.gz OOTXUWJBNRUDBD-VHSXEESVSA-N 1 2 204.277 1.500 10 30 BDEELO Cc1cc(NCCCO)c(C#N)c(C)[nH+]1 ZINC000087975102 387325609 /nfs/dbraw/zinc/32/56/09/387325609.db2.gz CTLRTHPMTMCHEF-UHFFFAOYSA-N 1 2 205.261 1.364 10 30 BDEELO CCC1CCN(c2cc[nH+]c(/C(N)=N/O)c2)CC1 ZINC000061813716 132387256 /nfs/dbraw/zinc/38/72/56/132387256.db2.gz UDXLNRLJHJQEHM-UHFFFAOYSA-N 1 2 248.330 1.803 10 30 BDEELO C[C@@H]1CCCN(c2cc[nH+]c(/C(N)=N/O)c2)C1 ZINC000061813577 132387285 /nfs/dbraw/zinc/38/72/85/132387285.db2.gz XJOFNNCWMICTAT-SECBINFHSA-N 1 2 234.303 1.412 10 30 BDEELO C=C(C)C[N@@H+](C)Cc1nnc(CC)n1C ZINC000181277867 134335058 /nfs/dbraw/zinc/33/50/58/134335058.db2.gz VXZNFCYXACMJQE-UHFFFAOYSA-N 1 2 208.309 1.385 10 30 BDEELO C=C(C)C[N@H+](C)Cc1nnc(CC)n1C ZINC000181277867 134335059 /nfs/dbraw/zinc/33/50/59/134335059.db2.gz VXZNFCYXACMJQE-UHFFFAOYSA-N 1 2 208.309 1.385 10 30 BDEELO CC(C)C(=O)N[C@@H]1CCC[N@H+](CC2(C#N)CC2)C1 ZINC000408110910 134395210 /nfs/dbraw/zinc/39/52/10/134395210.db2.gz WPBCDGLCCRNVCC-GFCCVEGCSA-N 1 2 249.358 1.527 10 30 BDEELO CC(C)C(=O)N[C@@H]1CCC[N@@H+](CC2(C#N)CC2)C1 ZINC000408110910 134395211 /nfs/dbraw/zinc/39/52/11/134395211.db2.gz WPBCDGLCCRNVCC-GFCCVEGCSA-N 1 2 249.358 1.527 10 30 BDEELO C#CC[NH2+][C@H](c1cccs1)c1nccn1C ZINC000037184838 166192770 /nfs/dbraw/zinc/19/27/70/166192770.db2.gz MCRAKJCPDMHYFH-LLVKDONJSA-N 1 2 231.324 1.794 10 30 BDEELO CC(C)N[C@@H](C#N)CC[N@@H+]1CCOCC1(C)C ZINC000062437343 167129494 /nfs/dbraw/zinc/12/94/94/167129494.db2.gz KKGYTZWEMUCVKV-GFCCVEGCSA-N 1 2 239.363 1.377 10 30 BDEELO CC(C)N[C@@H](C#N)CC[N@H+]1CCOCC1(C)C ZINC000062437343 167129496 /nfs/dbraw/zinc/12/94/96/167129496.db2.gz KKGYTZWEMUCVKV-GFCCVEGCSA-N 1 2 239.363 1.377 10 30 BDEELO CCNC(=O)[C@H](C)[N@H+](CCC#N)C(C)C ZINC000042530652 170092751 /nfs/dbraw/zinc/09/27/51/170092751.db2.gz WPSQWSGIAGENKD-JTQLQIEISA-N 1 2 211.309 1.135 10 30 BDEELO CCNC(=O)[C@H](C)[N@@H+](CCC#N)C(C)C ZINC000042530652 170092752 /nfs/dbraw/zinc/09/27/52/170092752.db2.gz WPSQWSGIAGENKD-JTQLQIEISA-N 1 2 211.309 1.135 10 30 BDEELO CC[NH2+][C@@H](C#N)CCn1nc(C)c(CC)c1C ZINC000062440496 170137648 /nfs/dbraw/zinc/13/76/48/170137648.db2.gz FKJSMYGWDSIAOG-GFCCVEGCSA-N 1 2 234.347 1.954 10 30 BDEELO CC[C@H](C)NC(=O)[C@H](C)[N@H+](CCC#N)C(C)C ZINC000042530642 171333083 /nfs/dbraw/zinc/33/30/83/171333083.db2.gz FLXDQOVHLWOKFP-RYUDHWBXSA-N 1 2 239.363 1.914 10 30 BDEELO CC[C@H](C)NC(=O)[C@H](C)[N@@H+](CCC#N)C(C)C ZINC000042530642 171333085 /nfs/dbraw/zinc/33/30/85/171333085.db2.gz FLXDQOVHLWOKFP-RYUDHWBXSA-N 1 2 239.363 1.914 10 30 BDEELO COCC[N@H+](C)Cc1cccnc1C#N ZINC000061664402 174281153 /nfs/dbraw/zinc/28/11/53/174281153.db2.gz KOGPNQCAUZSXCG-UHFFFAOYSA-N 1 2 205.261 1.031 10 30 BDEELO COCC[N@@H+](C)Cc1cccnc1C#N ZINC000061664402 174281154 /nfs/dbraw/zinc/28/11/54/174281154.db2.gz KOGPNQCAUZSXCG-UHFFFAOYSA-N 1 2 205.261 1.031 10 30 BDEELO COc1ccc(COCCC/C(N)=[NH+]/O)cc1 ZINC000019965674 175113642 /nfs/dbraw/zinc/11/36/42/175113642.db2.gz DCOWQRARTCESBP-UHFFFAOYSA-N 1 2 238.287 1.738 10 30 BDEELO COc1cccc(COCCC/C(N)=[NH+]/O)c1 ZINC000019519405 175270062 /nfs/dbraw/zinc/27/00/62/175270062.db2.gz PEGHNAWTNMKSMI-UHFFFAOYSA-N 1 2 238.287 1.738 10 30 BDEELO COc1cccc(OCCC/C(N)=[NH+]/O)c1 ZINC000019435100 175283347 /nfs/dbraw/zinc/28/33/47/175283347.db2.gz BWHXXLDIQJSTFB-UHFFFAOYSA-N 1 2 224.260 1.601 10 30 BDEELO COc1ccccc1OCCC/C(N)=[NH+]/O ZINC000019505861 175341056 /nfs/dbraw/zinc/34/10/56/175341056.db2.gz DSDZNRDBGCKEDR-UHFFFAOYSA-N 1 2 224.260 1.601 10 30 BDEELO C[C@H]1CCCN(c2cc[nH+]c(/C(N)=N/O)c2)CC1 ZINC000104350455 177104854 /nfs/dbraw/zinc/10/48/54/177104854.db2.gz PVYRYSYBMWHWBZ-JTQLQIEISA-N 1 2 248.330 1.803 10 30 BDEELO C(=[NH+]\CC1CC1)\c1cn(C[C@@H]2CCOC2)nn1 ZINC000536958646 323970495 /nfs/dbraw/zinc/97/04/95/323970495.db2.gz JNPVQFSDWJZLSI-RYPVXOHGSA-N 1 2 234.303 1.144 10 30 BDEELO C=C[C@]1(C)CC[C@@H]2[C@H](C)C(=O)NC(=[NH2+])N21 ZINC000032297282 574414062 /nfs/dbraw/zinc/41/40/62/574414062.db2.gz JICZMZVYTMAXGX-VAOFZXAKSA-N 1 2 207.277 1.096 10 30 endogenous,in-man BDEELO C=CCN(CCO)c1cc(CC)[nH+]c(C)n1 ZINC000163800440 534833919 /nfs/dbraw/zinc/83/39/19/534833919.db2.gz BMQAPQMTAWDXLO-UHFFFAOYSA-N 1 2 221.304 1.332 10 30 BDEELO Cn1c(Cl)cnc1C[NH2+][C@H]1CCC[C@H]1C#N ZINC000301021375 592527067 /nfs/dbraw/zinc/52/70/67/592527067.db2.gz NOOXBLCUHWLGJR-IUCAKERBSA-N 1 2 238.722 1.855 10 30 BDEELO Cc1cc(NCCn2ccnn2)c(C#N)c(C)[nH+]1 ZINC000126911453 178164540 /nfs/dbraw/zinc/16/45/40/178164540.db2.gz WUFGLOWHOIRDEG-UHFFFAOYSA-N 1 2 242.286 1.274 10 30 BDEELO Cc1cc([N+](=O)[O-])c(C)cc1OC[C@@](C)([NH3+])C#N ZINC000062998260 178269930 /nfs/dbraw/zinc/26/99/30/178269930.db2.gz UNUMPCRBVKBGOT-LBPRGKRZSA-N 1 2 249.270 1.831 10 30 BDEELO Cc1cc(N[C@H]2CCC(=O)NC2)c(C#N)c(C)[nH+]1 ZINC000157436965 398260837 /nfs/dbraw/zinc/26/08/37/398260837.db2.gz VDSJRXAYIGFKGQ-JTQLQIEISA-N 1 2 244.298 1.261 10 30 BDEELO CCC(CC)NC(=O)C[N@H+](CC)C[C@H](C)C#N ZINC000042287649 168377063 /nfs/dbraw/zinc/37/70/63/168377063.db2.gz BLQQMFXZQGPUEP-LLVKDONJSA-N 1 2 239.363 1.773 10 30 BDEELO CCC(CC)NC(=O)C[N@@H+](CC)C[C@H](C)C#N ZINC000042287649 168377064 /nfs/dbraw/zinc/37/70/64/168377064.db2.gz BLQQMFXZQGPUEP-LLVKDONJSA-N 1 2 239.363 1.773 10 30 BDEELO C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]([NH3+])(C#N)C1 ZINC000401758741 343218735 /nfs/dbraw/zinc/21/87/35/343218735.db2.gz ARZDGGODONZJQD-CABZTGNLSA-N 1 2 239.319 1.484 10 30 BDEELO N#C[C@@H]([NH3+])CSc1ncccc1Cl ZINC000070615732 343952863 /nfs/dbraw/zinc/95/28/63/343952863.db2.gz IEFAVYOSXXJPTF-ZCFIWIBFSA-N 1 2 213.693 1.678 10 30 BDEELO CN(CCn1cc[nH+]c1)c1ccc(C#N)cc1 ZINC000215934272 344136604 /nfs/dbraw/zinc/13/66/04/344136604.db2.gz VYJYICSVGZTWEX-UHFFFAOYSA-N 1 2 226.283 1.891 10 30 BDEELO O=CC[NH+]1CCN(c2ccccc2)CC1 ZINC000043803096 344223931 /nfs/dbraw/zinc/22/39/31/344223931.db2.gz OFKKESDXSSGKAA-UHFFFAOYSA-N 1 2 204.273 1.008 10 30 BDEELO Cc1cccc(OCC[C@H]([NH3+])C#N)c1C ZINC000019666660 179169760 /nfs/dbraw/zinc/16/97/60/179169760.db2.gz ZAPGXGMYVQOMII-NSHDSACASA-N 1 2 204.273 1.923 10 30 BDEELO CC(C)n1cc(C[NH2+][C@@H]2CCC[C@H]2C#N)nn1 ZINC000310185433 347241656 /nfs/dbraw/zinc/24/16/56/347241656.db2.gz YIRZTRFGXAUJQE-CMPLNLGQSA-N 1 2 233.319 1.641 10 30 BDEELO CN(C)[C@@]1(C#N)CC[N@H+](Cc2ccccc2)C1 ZINC000037354987 348344006 /nfs/dbraw/zinc/34/40/06/348344006.db2.gz QPUWKOJFHSAJGI-CQSZACIVSA-N 1 2 229.327 1.716 10 30 BDEELO CN(C)[C@@]1(C#N)CC[N@@H+](Cc2ccccc2)C1 ZINC000037354987 348344009 /nfs/dbraw/zinc/34/40/09/348344009.db2.gz QPUWKOJFHSAJGI-CQSZACIVSA-N 1 2 229.327 1.716 10 30 BDEELO Cc1cc(N)nc(SC[C@@H](C)C#N)[nH+]1 ZINC000306706573 350853992 /nfs/dbraw/zinc/85/39/92/350853992.db2.gz LUSRVIVNHXEUPQ-LURJTMIESA-N 1 2 208.290 1.619 10 30 BDEELO C#Cc1csc(-c2ccc[nH+]c2N)n1 ZINC000159713594 350984216 /nfs/dbraw/zinc/98/42/16/350984216.db2.gz ONYCHAOVAMWMFU-UHFFFAOYSA-N 1 2 201.254 1.769 10 30 BDEELO C=CC(C)(C)CCNC(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000638455766 352265714 /nfs/dbraw/zinc/26/57/14/352265714.db2.gz ZIGWHZOCCVFXDD-SECBINFHSA-N 1 2 246.301 1.702 10 30 BDEELO CCc1[nH+]ccn1-c1ncc(N)cc1C#N ZINC000042419553 188119817 /nfs/dbraw/zinc/11/98/17/188119817.db2.gz ASAQFAQIRDJNCM-UHFFFAOYSA-N 1 2 213.244 1.284 10 30 BDEELO N#Cc1cc(Sc2nc(N)cc(N)[nH+]2)ccn1 ZINC000061815540 188128211 /nfs/dbraw/zinc/12/82/11/188128211.db2.gz WVKMMZFGLQATKI-UHFFFAOYSA-N 1 2 244.283 1.059 10 30 BDEELO COC(=O)C1=C(O)C=C([NH2+]C2CC2)CC1(C)C ZINC000606303530 353859199 /nfs/dbraw/zinc/85/91/99/353859199.db2.gz RFGIXHDJWCKGOA-NSHDSACASA-N 1 2 237.299 1.411 10 30 BDEELO N#C[C@@H]([NH3+])Cn1ccnc1-c1cccs1 ZINC000045323109 181056516 /nfs/dbraw/zinc/05/65/16/181056516.db2.gz FQGJOMASMMZTLG-MRVPVSSYSA-N 1 2 218.285 1.462 10 30 BDEELO N#C[C@@H]([NH3+])COc1ccc(F)cc1Cl ZINC000019666040 181056725 /nfs/dbraw/zinc/05/67/25/181056725.db2.gz QUBKDRPBXMXTJX-SSDOTTSWSA-N 1 2 214.627 1.709 10 30 BDEELO N#C[C@H]([NH3+])CSc1nc2ccccc2o1 ZINC000045365071 181064462 /nfs/dbraw/zinc/06/44/62/181064462.db2.gz FPSSQHWFOSRBMQ-ZETCQYMHSA-N 1 2 219.269 1.771 10 30 BDEELO N#C[C@H]([NH3+])CCOc1cccc2cccnc21 ZINC000019666764 181064852 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/nfs/dbraw/zinc/02/85/52/167028552.db2.gz KWTHOFOUOYSCJN-CYBMUJFWSA-N 1 2 221.348 1.895 10 30 BDEELO C#CC[NH2+]C1(c2noc(CC)n2)CCCC1 ZINC000173693959 166187567 /nfs/dbraw/zinc/18/75/67/166187567.db2.gz JARKAICAIHMSEW-UHFFFAOYSA-N 1 2 219.288 1.624 10 30 BDEELO C=CCNC(=O)[C@@H](C)[N@@H+](CCC#N)CC(C)C ZINC000049800868 166382037 /nfs/dbraw/zinc/38/20/37/166382037.db2.gz WJRZAZJBBQWKQZ-GFCCVEGCSA-N 1 2 237.347 1.549 10 30 BDEELO C=CCNC(=O)[C@@H](C)[N@H+](CCC#N)CC(C)C ZINC000049800868 166382039 /nfs/dbraw/zinc/38/20/39/166382039.db2.gz WJRZAZJBBQWKQZ-GFCCVEGCSA-N 1 2 237.347 1.549 10 30 BDEELO C=CCNC(=O)[C@H](C)[N@@H+](CCC#N)CC(C)C ZINC000049800867 166387006 /nfs/dbraw/zinc/38/70/06/166387006.db2.gz WJRZAZJBBQWKQZ-LBPRGKRZSA-N 1 2 237.347 1.549 10 30 BDEELO C=CCNC(=O)[C@H](C)[N@H+](CCC#N)CC(C)C ZINC000049800867 166387010 /nfs/dbraw/zinc/38/70/10/166387010.db2.gz WJRZAZJBBQWKQZ-LBPRGKRZSA-N 1 2 237.347 1.549 10 30 BDEELO CC(C)NC(=O)[C@@H](C)[N@H+](C)[C@@H](C)CC#N ZINC000063095542 167079298 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170555940 /nfs/dbraw/zinc/55/59/40/170555940.db2.gz FMIDBHQVKPCEFK-JTQLQIEISA-N 1 2 220.272 1.705 10 30 BDEELO COc1nccc(C[NH2+][C@@H]2CCC[C@H]2C#N)n1 ZINC000395115138 323187617 /nfs/dbraw/zinc/18/76/17/323187617.db2.gz FXRIBKHHRFQJQY-GXSJLCMTSA-N 1 2 232.287 1.267 10 30 BDEELO Cc1cc(NCC(C)(C)C(N)=O)c(C#N)c(C)[nH+]1 ZINC000219763626 488049442 /nfs/dbraw/zinc/04/94/42/488049442.db2.gz QQFGBSXBXLGVGA-UHFFFAOYSA-N 1 2 246.314 1.494 10 30 BDEELO C=C[C@]1(C)CC[C@@H]2[C@@H](C)C(=O)NC(=[NH2+])N21 ZINC000033645169 571746267 /nfs/dbraw/zinc/74/62/67/571746267.db2.gz JICZMZVYTMAXGX-SOCHQFKDSA-N 1 2 207.277 1.096 10 30 endogenous,in-man BDEELO C[C@@H]([NH2+]Cc1cc(C#N)cs1)c1cn(C)nn1 ZINC000720589964 712855230 /nfs/dbraw/zinc/85/52/30/712855230.db2.gz FSOWZMTYZBZKAU-MRVPVSSYSA-N 1 2 247.327 1.599 10 30 BDEELO Cc1cc(N2CC[C@H]([C@H](C)O)C2)c(C#N)c(C)[nH+]1 ZINC000228113874 178119904 /nfs/dbraw/zinc/11/99/04/178119904.db2.gz FHGRHFNCGIVFKT-RYUDHWBXSA-N 1 2 245.326 1.777 10 30 BDEELO Cc1cc(N[C@@H](C)[C@@H](C)CO)c(C#N)c(C)[nH+]1 ZINC000123696629 178179303 /nfs/dbraw/zinc/17/93/03/178179303.db2.gz XSCAMAVZJXVQMF-WPRPVWTQSA-N 1 2 233.315 1.999 10 30 BDEELO CNC(=[NH+]N)c1cc(Br)ccc1F ZINC000042035066 361927779 /nfs/dbraw/zinc/92/77/79/361927779.db2.gz FWXHMAALYIHDRV-UHFFFAOYSA-N 1 2 246.083 1.428 10 30 BDEELO Cc1nccc(C[NH2+][C@@H]2CCCC[C@@H]2C#N)n1 ZINC000054825889 344472583 /nfs/dbraw/zinc/47/25/83/344472583.db2.gz WFUYTCCTRNFOBX-DGCLKSJQSA-N 1 2 230.315 1.957 10 30 BDEELO CC(C)(C#N)[N@@H+]1CC[C@H](C(=O)N2CCCC2)C1 ZINC000336347615 535000299 /nfs/dbraw/zinc/00/02/99/535000299.db2.gz OAHBEWSVPDSPEC-NSHDSACASA-N 1 2 235.331 1.233 10 30 BDEELO CC(C)(C#N)[N@H+]1CC[C@H](C(=O)N2CCCC2)C1 ZINC000336347615 535000302 /nfs/dbraw/zinc/00/03/02/535000302.db2.gz OAHBEWSVPDSPEC-NSHDSACASA-N 1 2 235.331 1.233 10 30 BDEELO Cc1nn(C)c(NCCCn2cc[nH+]c2)c1C#N ZINC000104316376 180358901 /nfs/dbraw/zinc/35/89/01/180358901.db2.gz GRHFZYLDTBRBMH-UHFFFAOYSA-N 1 2 244.302 1.299 10 30 BDEELO N#C[C@@H]1CCCC[C@@H]1[NH2+]Cc1ccno1 ZINC000231894601 351441807 /nfs/dbraw/zinc/44/18/07/351441807.db2.gz YVUVVLVAEZSPBZ-ONGXEEELSA-N 1 2 205.261 1.847 10 30 BDEELO N#CN=CNc1ccc(-c2c[nH]c[nH+]2)cc1 ZINC000027214953 181026659 /nfs/dbraw/zinc/02/66/59/181026659.db2.gz AEQUIERXHBACLX-UHFFFAOYSA-N 1 2 211.228 1.998 10 30 BDEELO N#C[C@@H](N)C[NH+]1CCC2(CCCCC2)CC1 ZINC000061821629 181055489 /nfs/dbraw/zinc/05/54/89/181055489.db2.gz PGWRKEDYEBWHHR-GFCCVEGCSA-N 1 2 221.348 1.884 10 30 BDEELO N#C[C@H]([NH2+]C[C@H]1CCCO1)C1CCOCC1 ZINC000052178781 181066292 /nfs/dbraw/zinc/06/62/92/181066292.db2.gz HTRGQYDYYUVVFW-NEPJUHHUSA-N 1 2 224.304 1.074 10 30 BDEELO N#C[C@@H]1CCC[C@@H]1[N@@H+]1CCO[C@H]2CCC[C@@H]21 ZINC000043425372 181059636 /nfs/dbraw/zinc/05/96/36/181059636.db2.gz ANEGLCRRROCVBK-CYDGBPFRSA-N 1 2 220.316 1.932 10 30 BDEELO N#C[C@@H]1CCC[C@@H]1[N@H+]1CCO[C@H]2CCC[C@@H]21 ZINC000043425372 181059639 /nfs/dbraw/zinc/05/96/39/181059639.db2.gz ANEGLCRRROCVBK-CYDGBPFRSA-N 1 2 220.316 1.932 10 30 BDEELO N#Cc1ncccc1C[N@@H+]1CCCOCC1 ZINC000061918493 181170293 /nfs/dbraw/zinc/17/02/93/181170293.db2.gz XKFMSVRHKSRLQW-UHFFFAOYSA-N 1 2 217.272 1.176 10 30 BDEELO N#Cc1ncccc1C[N@H+]1CCCOCC1 ZINC000061918493 181170296 /nfs/dbraw/zinc/17/02/96/181170296.db2.gz XKFMSVRHKSRLQW-UHFFFAOYSA-N 1 2 217.272 1.176 10 30 BDEELO Cc1nnsc1C[NH2+][C@H]1CCC[C@H]1C#N ZINC000384159324 356426306 /nfs/dbraw/zinc/42/63/06/356426306.db2.gz JHWMGFZUBJTDRE-IUCAKERBSA-N 1 2 222.317 1.628 10 30 BDEELO COCC#CC[NH2+][C@@H](C)c1csc(C)n1 ZINC000308932531 491140582 /nfs/dbraw/zinc/14/05/82/491140582.db2.gz JWTUGCCCHDPSQQ-VIFPVBQESA-N 1 2 224.329 1.752 10 30 BDEELO CCn1c[nH+]cc1[C@H]1CCC[C@@H](C=O)O1 ZINC000306563019 360439914 /nfs/dbraw/zinc/43/99/14/360439914.db2.gz PCWSIZCBZVOOHE-GXSJLCMTSA-N 1 2 208.261 1.712 10 30 BDEELO NC(=[NH2+])NC(=O)c1cc2ccccc2s1 ZINC000028524754 181323365 /nfs/dbraw/zinc/32/33/65/181323365.db2.gz BGMDQXIVNAIZSS-UHFFFAOYSA-N 1 2 219.269 1.315 10 30 BDEELO N#Cc1ccc(-n2cc[nH+]c2)nc1Cl 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/nfs/dbraw/zinc/09/35/32/169093532.db2.gz KTTKQBVEPAXZJT-VXGBXAGGSA-N 1 2 237.347 1.479 10 30 BDEELO CCC[N@@H+](CC(=O)N(C)C)[C@@H]1CCC[C@@H]1C#N ZINC000042422203 169093533 /nfs/dbraw/zinc/09/35/33/169093533.db2.gz KTTKQBVEPAXZJT-VXGBXAGGSA-N 1 2 237.347 1.479 10 30 BDEELO C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]1([NH3+])C#N ZINC000260510427 385886851 /nfs/dbraw/zinc/88/68/51/385886851.db2.gz NZYARUVJKPPVIN-JOYOIKCWSA-N 1 2 239.319 1.484 10 30 BDEELO C[C@@H]1C[C@@](N)(C#N)C[N@@H+]1Cc1ccccc1 ZINC000260725015 385944655 /nfs/dbraw/zinc/94/46/55/385944655.db2.gz KNRCJCOLBHUZBW-DGCLKSJQSA-N 1 2 215.300 1.502 10 30 BDEELO C[C@@H]1C[C@@](N)(C#N)C[N@H+]1Cc1ccccc1 ZINC000260725015 385944658 /nfs/dbraw/zinc/94/46/58/385944658.db2.gz KNRCJCOLBHUZBW-DGCLKSJQSA-N 1 2 215.300 1.502 10 30 BDEELO C=C(Br)CNc1cc[nH+]cc1F ZINC000575520457 388356967 /nfs/dbraw/zinc/35/69/67/388356967.db2.gz OYFNTGJGWJCMIE-UHFFFAOYSA-N 1 2 231.068 1.963 10 30 BDEELO C[C@H]1CCCCN1c1cc[nH+]c(/C(N)=N/O)c1 ZINC000061813571 132387194 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135223179 /nfs/dbraw/zinc/22/31/79/135223179.db2.gz UJIVHOVBMFJTQO-ZWNOBZJWSA-N 1 2 237.249 1.706 10 30 BDEELO N/C(=N/O)[C@@H]1CCCC[N@@H+]1Cc1ccccn1 ZINC000079812369 135362515 /nfs/dbraw/zinc/36/25/15/135362515.db2.gz HUEVHFJGSBDHIZ-NSHDSACASA-N 1 2 234.303 1.183 10 30 BDEELO N/C(=N/O)[C@@H]1CCCC[N@H+]1Cc1ccccn1 ZINC000079812369 135362516 /nfs/dbraw/zinc/36/25/16/135362516.db2.gz HUEVHFJGSBDHIZ-NSHDSACASA-N 1 2 234.303 1.183 10 30 BDEELO Cc1nocc1C[NH2+][C@H]1CCC[C@H]1C#N ZINC000334239149 135398814 /nfs/dbraw/zinc/39/88/14/135398814.db2.gz KOMUFJSXZZHNBT-ONGXEEELSA-N 1 2 205.261 1.765 10 30 BDEELO Cc1nocc1C[NH2+][C@@H]1CCC[C@@H]1C#N ZINC000334239147 135398820 /nfs/dbraw/zinc/39/88/20/135398820.db2.gz KOMUFJSXZZHNBT-MWLCHTKSSA-N 1 2 205.261 1.765 10 30 BDEELO CCn1cc([C@@H]2C[N@H+](CCCC#N)CCO2)cn1 ZINC000190758054 397886955 /nfs/dbraw/zinc/88/69/55/397886955.db2.gz XRMTVTVBJYHMEM-ZDUSSCGKSA-N 1 2 248.330 1.580 10 30 BDEELO CCn1cc([C@@H]2C[N@@H+](CCCC#N)CCO2)cn1 ZINC000190758054 397886957 /nfs/dbraw/zinc/88/69/57/397886957.db2.gz XRMTVTVBJYHMEM-ZDUSSCGKSA-N 1 2 248.330 1.580 10 30 BDEELO C[C@H]([C@@H]([NH3+])C#N)n1cc(Br)cn1 ZINC000575510020 397970311 /nfs/dbraw/zinc/97/03/11/397970311.db2.gz SOURGCBWKSKJGQ-VDTYLAMSSA-N 1 2 229.081 1.057 10 30 BDEELO CC1CC[NH+](C2(C#N)CCOCC2)CC1 ZINC000058823576 168177046 /nfs/dbraw/zinc/17/70/46/168177046.db2.gz HKIKYCDGXLUVRY-UHFFFAOYSA-N 1 2 208.305 1.791 10 30 BDEELO CCNC(=O)C[N@H+](CC)[C@H]1CCC[C@@H]1C#N ZINC000042369140 170057655 /nfs/dbraw/zinc/05/76/55/170057655.db2.gz SUMJMBBYWFOUKC-MNOVXSKESA-N 1 2 223.320 1.137 10 30 BDEELO CCNC(=O)C[N@@H+](CC)[C@H]1CCC[C@@H]1C#N ZINC000042369140 170057656 /nfs/dbraw/zinc/05/76/56/170057656.db2.gz SUMJMBBYWFOUKC-MNOVXSKESA-N 1 2 223.320 1.137 10 30 BDEELO CCOC(=O)C1CC[NH+](C[C@H](C)C#N)CC1 ZINC000036667757 170192690 /nfs/dbraw/zinc/19/26/90/170192690.db2.gz OTPFQEDOKVWNLA-SNVBAGLBSA-N 1 2 224.304 1.421 10 30 BDEELO COc1ccc2c(c1)CCC[C@]2([NH3+])C#N ZINC000019275193 175209019 /nfs/dbraw/zinc/20/90/19/175209019.db2.gz KHJBHDHOMOJKIW-LBPRGKRZSA-N 1 2 202.257 1.709 10 30 BDEELO COc1cccc(OC)c1OCC[C@@H]([NH3+])C#N ZINC000019666727 175282664 /nfs/dbraw/zinc/28/26/64/175282664.db2.gz GWSJZGYTIOOOTJ-SECBINFHSA-N 1 2 236.271 1.324 10 30 BDEELO C[C@@H]1CC[C@@H](C#N)[C@H]([N@@H+]2CCNC(=O)C2(C)C)C1 ZINC000104142267 176194973 /nfs/dbraw/zinc/19/49/73/176194973.db2.gz CKXLNNHOAPAPCF-GRYCIOLGSA-N 1 2 249.358 1.525 10 30 BDEELO C[C@@H]1CC[C@@H](C#N)[C@H]([N@H+]2CCNC(=O)C2(C)C)C1 ZINC000104142267 176194975 /nfs/dbraw/zinc/19/49/75/176194975.db2.gz CKXLNNHOAPAPCF-GRYCIOLGSA-N 1 2 249.358 1.525 10 30 BDEELO C#CC[N@@H+](Cc1nnc(CC)n1C)C1CCCC1 ZINC000155854024 326212971 /nfs/dbraw/zinc/21/29/71/326212971.db2.gz JQOFSBVYVKIKDE-UHFFFAOYSA-N 1 2 246.358 1.755 10 30 BDEELO C#CC[N@H+](Cc1nnc(CC)n1C)C1CCCC1 ZINC000155854024 326212973 /nfs/dbraw/zinc/21/29/73/326212973.db2.gz JQOFSBVYVKIKDE-UHFFFAOYSA-N 1 2 246.358 1.755 10 30 BDEELO CC(=NO)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000242718257 519351473 /nfs/dbraw/zinc/35/14/73/519351473.db2.gz XHJCYRIQWZMLHM-CYBMUJFWSA-N 1 2 234.299 1.738 10 30 BDEELO CC(=NO)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000242718257 519351479 /nfs/dbraw/zinc/35/14/79/519351479.db2.gz XHJCYRIQWZMLHM-CYBMUJFWSA-N 1 2 234.299 1.738 10 30 BDEELO C=CCN(CCO)c1nc(C)[nH+]c2c1CCCC2 ZINC000302114369 534832985 /nfs/dbraw/zinc/83/29/85/534832985.db2.gz VOWGZYDKIGSTTL-UHFFFAOYSA-N 1 2 247.342 1.649 10 30 BDEELO Cc1cnc(C[NH2+][C@H]2CCCC[C@@H]2C#N)cn1 ZINC000061321035 640952758 /nfs/dbraw/zinc/95/27/58/640952758.db2.gz VLOAJXZDYTUFOB-YPMHNXCESA-N 1 2 230.315 1.957 10 30 BDEELO COC(=O)[C@@H]1CC[N@H+](CCC#N)C[C@H]1C ZINC000408311324 344485543 /nfs/dbraw/zinc/48/55/43/344485543.db2.gz YUFMCMHQXOPQDC-NXEZZACHSA-N 1 2 210.277 1.031 10 30 BDEELO COC(=O)[C@@H]1CC[N@@H+](CCC#N)C[C@H]1C ZINC000408311324 344485545 /nfs/dbraw/zinc/48/55/45/344485545.db2.gz YUFMCMHQXOPQDC-NXEZZACHSA-N 1 2 210.277 1.031 10 30 BDEELO CC#CCN1CCc2c([nH+]c(C(C)C)n2C)C1 ZINC000119358444 344845996 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ZINC000260374936 135148595 /nfs/dbraw/zinc/14/85/95/135148595.db2.gz AJSCEOQUGUQWQR-ZDUSSCGKSA-N 1 2 221.348 1.706 10 30 BDEELO C#CC[NH2+][C@@]1(C(=O)OC)CCC[C@@H](C)C1 ZINC000051964605 166192219 /nfs/dbraw/zinc/19/22/19/166192219.db2.gz PYKLQEWPMGISPP-PWSUYJOCSA-N 1 2 209.289 1.331 10 30 BDEELO CCC/[NH+]=C\c1cn(C[C@@H]2CCOC2)nn1 ZINC000536958575 323970235 /nfs/dbraw/zinc/97/02/35/323970235.db2.gz INXQCRFHRGBVND-OGGBREFQSA-N 1 2 222.292 1.144 10 30 BDEELO C=CC1CC[NH+](Cc2nnnn2C(C)C)CC1 ZINC000111259415 519080427 /nfs/dbraw/zinc/08/04/27/519080427.db2.gz BDECDESMHOZHDK-UHFFFAOYSA-N 1 2 235.335 1.652 10 30 BDEELO Cn1c(Cl)cnc1C[NH2+][C@@H]1CCC[C@@H]1C#N ZINC000301021376 592527415 /nfs/dbraw/zinc/52/74/15/592527415.db2.gz NOOXBLCUHWLGJR-RKDXNWHRSA-N 1 2 238.722 1.855 10 30 BDEELO N#C[C@@H]1CCC[C@H]1[NH2+]Cc1cnc2n1CCOC2 ZINC000722825234 711475804 /nfs/dbraw/zinc/47/58/04/711475804.db2.gz WSXSFAXQYSSYGA-CMPLNLGQSA-N 1 2 246.314 1.195 10 30 BDEELO C=CC[C@H]1CC[N@@H+](CC(F)(F)CN)C1 ZINC000685956890 538901636 /nfs/dbraw/zinc/90/16/36/538901636.db2.gz IVKAIGHOHYXYAE-VIFPVBQESA-N 1 2 204.264 1.478 10 30 BDEELO C=CC[C@H]1CC[N@H+](CC(F)(F)CN)C1 ZINC000685956890 538901637 /nfs/dbraw/zinc/90/16/37/538901637.db2.gz IVKAIGHOHYXYAE-VIFPVBQESA-N 1 2 204.264 1.478 10 30 BDEELO Cc1cc(N[C@H](C)CCO)c(C#N)c(C)[nH+]1 ZINC000122708463 178186540 /nfs/dbraw/zinc/18/65/40/178186540.db2.gz AYZSYTUUYMSUFI-MRVPVSSYSA-N 1 2 219.288 1.753 10 30 BDEELO CNC(=[NH+]N)c1c(Cl)cccc1Cl ZINC000042035080 361927257 /nfs/dbraw/zinc/92/72/57/361927257.db2.gz NBBQNPWMRPGKFN-UHFFFAOYSA-N 1 2 218.087 1.833 10 30 BDEELO BrC1=CCC[N@H+](C[C@@H]2CO2)C1 ZINC000404398202 343030812 /nfs/dbraw/zinc/03/08/12/343030812.db2.gz XYFOHXCDAKVNEU-MRVPVSSYSA-N 1 2 218.094 1.370 10 30 BDEELO BrC1=CCC[N@@H+](C[C@@H]2CO2)C1 ZINC000404398202 343030813 /nfs/dbraw/zinc/03/08/13/343030813.db2.gz XYFOHXCDAKVNEU-MRVPVSSYSA-N 1 2 218.094 1.370 10 30 BDEELO Cc1cccnc1C[N@@H+]1CCCC[C@@H]1/C(N)=N/O ZINC000166202629 136307642 /nfs/dbraw/zinc/30/76/42/136307642.db2.gz ABPIKYBQBFHPGW-GFCCVEGCSA-N 1 2 248.330 1.491 10 30 BDEELO Cc1cccnc1C[N@H+]1CCCC[C@@H]1/C(N)=N/O ZINC000166202629 136307643 /nfs/dbraw/zinc/30/76/43/136307643.db2.gz ABPIKYBQBFHPGW-GFCCVEGCSA-N 1 2 248.330 1.491 10 30 BDEELO O=CC1CC[NH+](Cc2cscn2)CC1 ZINC000054239114 343422668 /nfs/dbraw/zinc/42/26/68/343422668.db2.gz XGKWGCYKNKSOOF-UHFFFAOYSA-N 1 2 210.302 1.554 10 30 BDEELO Cc1nccc(C[NH2+][C@@H]2CCCC[C@H]2C#N)n1 ZINC000054825891 344472526 /nfs/dbraw/zinc/47/25/26/344472526.db2.gz WFUYTCCTRNFOBX-WCQYABFASA-N 1 2 230.315 1.957 10 30 BDEELO Cc1ccnc(SC[C@@](C)([NH3+])C#N)n1 ZINC000051332262 179465216 /nfs/dbraw/zinc/46/52/16/179465216.db2.gz VFUAAOMWJPZQGW-VIFPVBQESA-N 1 2 208.290 1.118 10 30 BDEELO Cc1nccc(C[NH2+][C@H]2CCC[C@H]2C#N)n1 ZINC000054825888 180192599 /nfs/dbraw/zinc/19/25/99/180192599.db2.gz MJKAJFAFKYYSDM-JQWIXIFHSA-N 1 2 216.288 1.567 10 30 BDEELO CNC(=[NH+]N)c1cccc(Br)c1F ZINC000234515067 350699024 /nfs/dbraw/zinc/69/90/24/350699024.db2.gz QMZBBWGMBZBVSA-UHFFFAOYSA-N 1 2 246.083 1.428 10 30 BDEELO CC(=O)N1CC[NH2+][C@@H](c2ccc(C#N)cc2)C1 ZINC000616653726 351193866 /nfs/dbraw/zinc/19/38/66/351193866.db2.gz GKKFZHCUKRUGRD-CYBMUJFWSA-N 1 2 229.283 1.051 10 30 BDEELO Cn1cc([C@@H]2CCC[N@@H+]2CC2(C#N)CC2)cn1 ZINC000334316105 352947495 /nfs/dbraw/zinc/94/74/95/352947495.db2.gz OJNYNBWVBDGWOT-LBPRGKRZSA-N 1 2 230.315 1.861 10 30 BDEELO Cn1cc([C@@H]2CCC[N@H+]2CC2(C#N)CC2)cn1 ZINC000334316105 352947497 /nfs/dbraw/zinc/94/74/97/352947497.db2.gz OJNYNBWVBDGWOT-LBPRGKRZSA-N 1 2 230.315 1.861 10 30 BDEELO COc1ccc(Cn2cc[nH+]c2)cc1C#CCO ZINC000049619016 188218335 /nfs/dbraw/zinc/21/83/35/188218335.db2.gz SWOYUSYWWPRDON-UHFFFAOYSA-N 1 2 242.278 1.284 10 30 BDEELO C[C@H]1CN(C)CC[N@@H+]1C/C=C\CS ZINC000308109270 353887615 /nfs/dbraw/zinc/88/76/15/353887615.db2.gz YWMPVXWYJQLSOR-XOULXFPDSA-N 1 2 200.351 1.108 10 30 BDEELO C[C@H]1CN(C)CC[N@H+]1C/C=C\CS ZINC000308109270 353887618 /nfs/dbraw/zinc/88/76/18/353887618.db2.gz YWMPVXWYJQLSOR-XOULXFPDSA-N 1 2 200.351 1.108 10 30 BDEELO N#C[C@H]([NH3+])CO[C@H]1CCCc2ccccc21 ZINC000045325961 181064843 /nfs/dbraw/zinc/06/48/43/181064843.db2.gz VOJZKRPXOPUXMQ-AAEUAGOBSA-N 1 2 216.284 1.931 10 30 BDEELO N#C[C@H]([NH3+])CCn1ccnc1-c1cccs1 ZINC000062440768 181065167 /nfs/dbraw/zinc/06/51/67/181065167.db2.gz MPNVWMUZXFAFPW-SECBINFHSA-N 1 2 232.312 1.853 10 30 BDEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1cscn1 ZINC000061892748 181059996 /nfs/dbraw/zinc/05/99/96/181059996.db2.gz GKYXSGFXKWCRLG-WPRPVWTQSA-N 1 2 207.302 1.925 10 30 BDEELO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1cncnc1 ZINC000061892627 181069022 /nfs/dbraw/zinc/06/90/22/181069022.db2.gz FFCKPBJVPHPROO-MNOVXSKESA-N 1 2 202.261 1.258 10 30 BDEELO N#Cc1cc(Br)cc2[nH+]ccn21 ZINC000089202353 181081386 /nfs/dbraw/zinc/08/13/86/181081386.db2.gz DFMGPSKPPIOQOH-UHFFFAOYSA-N 1 2 222.045 1.968 10 30 BDEELO N#Cc1ccc(C[NH2+]Cc2ncccn2)cc1 ZINC000054459290 181109793 /nfs/dbraw/zinc/10/97/93/181109793.db2.gz CAHRWBMSZPHNEG-UHFFFAOYSA-N 1 2 224.267 1.638 10 30 BDEELO N/C(CCCN1CCc2ccccc21)=[NH+]\O ZINC000019508169 181182733 /nfs/dbraw/zinc/18/27/33/181182733.db2.gz UWQWQXRJRJBNIP-UHFFFAOYSA-N 1 2 219.288 1.576 10 30 BDEELO N#Cc1ccc(OCCCCC[NH+]2CC2)nc1 ZINC000584632575 358315461 /nfs/dbraw/zinc/31/54/61/358315461.db2.gz HVZNKYWTSIDOPM-UHFFFAOYSA-N 1 2 231.299 1.818 10 30 BDEELO C[NH2+][C@@]1(C#N)CCO[C@@H](C(F)(F)F)C1 ZINC000306239279 359407735 /nfs/dbraw/zinc/40/77/35/359407735.db2.gz QDOUYMCYCOWTGC-RQJHMYQMSA-N 1 2 208.183 1.209 10 30 BDEELO CCCC/[NH+]=C\c1cn(C[C@@H]2CCOC2)nn1 ZINC000536960523 360014084 /nfs/dbraw/zinc/01/40/84/360014084.db2.gz WEXUGZBVVZHYKL-HKMIMPICSA-N 1 2 236.319 1.534 10 30 BDEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1ccc(CO)o1 ZINC000081556214 370892723 /nfs/dbraw/zinc/89/27/23/370892723.db2.gz KYNHAYNUDWESJJ-CABZTGNLSA-N 1 2 220.272 1.554 10 30 BDEELO C/[NH+]=C1\S[C@H](Cc2ccccc2)[C@H](O)N1C ZINC000137051189 368419822 /nfs/dbraw/zinc/41/98/22/368419822.db2.gz SQWBXSNKPBAHFQ-WBMWQFGBSA-N 1 2 236.340 1.581 10 30 BDEELO CCC[N@H+](CC(=O)N(C)C)[C@H]1CCC[C@@H]1C#N ZINC000042422204 169093136 /nfs/dbraw/zinc/09/31/36/169093136.db2.gz KTTKQBVEPAXZJT-NEPJUHHUSA-N 1 2 237.347 1.479 10 30 BDEELO CCC[N@@H+](CC(=O)N(C)C)[C@H]1CCC[C@@H]1C#N ZINC000042422204 169093138 /nfs/dbraw/zinc/09/31/38/169093138.db2.gz KTTKQBVEPAXZJT-NEPJUHHUSA-N 1 2 237.347 1.479 10 30 BDEELO CCCNc1[nH+]cccc1Cn1cnc(C#N)n1 ZINC000061842766 169296574 /nfs/dbraw/zinc/29/65/74/169296574.db2.gz LWPNZCHWKXDTTN-UHFFFAOYSA-N 1 2 242.286 1.415 10 30 BDEELO CNC(=O)CCNc1cc(C)[nH+]c(C)c1C#N ZINC000157422580 384448931 /nfs/dbraw/zinc/44/89/31/384448931.db2.gz VHQYTFQHGHZLIQ-UHFFFAOYSA-N 1 2 232.287 1.118 10 30 BDEELO Cc1ccc2c(c1)CCCN2C[C@H]([NH3+])C#N ZINC000045305842 132354741 /nfs/dbraw/zinc/35/47/41/132354741.db2.gz PKZMOUABEPPYOX-GFCCVEGCSA-N 1 2 215.300 1.599 10 30 BDEELO N/C(=N/O)[C@@H]1CCCC[N@@H+]1CCC(F)(F)F ZINC000070913789 135015471 /nfs/dbraw/zinc/01/54/71/135015471.db2.gz RWMMWYPUJKQHHV-ZETCQYMHSA-N 1 2 239.241 1.540 10 30 BDEELO N/C(=N/O)[C@@H]1CCCC[N@H+]1CCC(F)(F)F ZINC000070913789 135015473 /nfs/dbraw/zinc/01/54/73/135015473.db2.gz RWMMWYPUJKQHHV-ZETCQYMHSA-N 1 2 239.241 1.540 10 30 BDEELO N/C(=N/O)[C@H]1CCCC[N@@H+]1Cc1ccccn1 ZINC000079812367 135362573 /nfs/dbraw/zinc/36/25/73/135362573.db2.gz HUEVHFJGSBDHIZ-LLVKDONJSA-N 1 2 234.303 1.183 10 30 BDEELO N/C(=N/O)[C@H]1CCCC[N@H+]1Cc1ccccn1 ZINC000079812367 135362574 /nfs/dbraw/zinc/36/25/74/135362574.db2.gz HUEVHFJGSBDHIZ-LLVKDONJSA-N 1 2 234.303 1.183 10 30 BDEELO CC[C@H](C)[NH2+][C@@]1(C#N)CN2CCC1CC2 ZINC000038064433 171346781 /nfs/dbraw/zinc/34/67/81/171346781.db2.gz KFDIQZOACAXVFB-JQWIXIFHSA-N 1 2 207.321 1.362 10 30 BDEELO COc1ccc2c(c1OC)CC[NH2+][C@H]2CC#N ZINC000031719470 175221692 /nfs/dbraw/zinc/22/16/92/175221692.db2.gz KSAYFZYVVFNGIK-NSHDSACASA-N 1 2 232.283 1.804 10 30 BDEELO COc1cccc(OCC[C@@H]([NH3+])C#N)c1OC ZINC000019666733 175283482 /nfs/dbraw/zinc/28/34/82/175283482.db2.gz MNXIJKQGRRZJSE-SECBINFHSA-N 1 2 236.271 1.324 10 30 BDEELO C[C@@H]1C[NH+](Cc2ccc(C#N)o2)C[C@@H](C)O1 ZINC000127045033 176303492 /nfs/dbraw/zinc/30/34/92/176303492.db2.gz HRWOUPWDMFHNGH-NXEZZACHSA-N 1 2 220.272 1.760 10 30 BDEELO Cc1c(C[N@@H+](CCC#N)C(C)C)cnn1C ZINC000534342247 323117973 /nfs/dbraw/zinc/11/79/73/323117973.db2.gz YKTCRQXYTNXANB-UHFFFAOYSA-N 1 2 220.320 1.853 10 30 BDEELO Cc1c(C[N@H+](CCC#N)C(C)C)cnn1C ZINC000534342247 323117974 /nfs/dbraw/zinc/11/79/74/323117974.db2.gz YKTCRQXYTNXANB-UHFFFAOYSA-N 1 2 220.320 1.853 10 30 BDEELO CC(=NO)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000242718259 519350956 /nfs/dbraw/zinc/35/09/56/519350956.db2.gz XHJCYRIQWZMLHM-ZDUSSCGKSA-N 1 2 234.299 1.738 10 30 BDEELO CC(=NO)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000242718259 519350965 /nfs/dbraw/zinc/35/09/65/519350965.db2.gz XHJCYRIQWZMLHM-ZDUSSCGKSA-N 1 2 234.299 1.738 10 30 BDEELO Cc1cnc(C[NH2+][C@@H]2CCCC[C@@H]2C#N)cn1 ZINC000061321034 640951955 /nfs/dbraw/zinc/95/19/55/640951955.db2.gz VLOAJXZDYTUFOB-DGCLKSJQSA-N 1 2 230.315 1.957 10 30 BDEELO CC(C)n1cc[nH+]c1CN1CCOC[C@@H]1C#N ZINC000177104914 136216858 /nfs/dbraw/zinc/21/68/58/136216858.db2.gz OQVMTOSPDLPQSS-NSHDSACASA-N 1 2 234.303 1.188 10 30 BDEELO Cc1cc(N2CC[C@](C)(O)C2)c(C#N)c(C)[nH+]1 ZINC000227594157 178120002 /nfs/dbraw/zinc/12/00/02/178120002.db2.gz QHJWXSCLKCFYKU-ZDUSSCGKSA-N 1 2 231.299 1.531 10 30 BDEELO C=C(Br)CN1CC[N@@H+](C)C[C@@H]1C ZINC000307322174 343932510 /nfs/dbraw/zinc/93/25/10/343932510.db2.gz YAJPTXHTUFDGGH-VIFPVBQESA-N 1 2 233.153 1.531 10 30 BDEELO C=C(Br)CN1CC[N@H+](C)C[C@@H]1C ZINC000307322174 343932512 /nfs/dbraw/zinc/93/25/12/343932512.db2.gz YAJPTXHTUFDGGH-VIFPVBQESA-N 1 2 233.153 1.531 10 30 BDEELO N#C[C@@H]1CCCC[C@H]1[NH2+]Cc1cnns1 ZINC000400245439 344444833 /nfs/dbraw/zinc/44/48/33/344444833.db2.gz SOOMVKCRTBMLQV-WCBMZHEXSA-N 1 2 222.317 1.710 10 30 BDEELO Cc1nc(N2CCn3cc[nH+]c3C2)ccc1C#N ZINC000310865114 344882902 /nfs/dbraw/zinc/88/29/02/344882902.db2.gz DMTXPYQHFITTBH-UHFFFAOYSA-N 1 2 239.282 1.478 10 30 BDEELO C[C@@H]1CN(C)CC[N@@H+]1C/C=C/CS ZINC000235485534 344924102 /nfs/dbraw/zinc/92/41/02/344924102.db2.gz YWMPVXWYJQLSOR-HMDXOVGESA-N 1 2 200.351 1.108 10 30 BDEELO C[C@@H]1CN(C)CC[N@H+]1C/C=C/CS ZINC000235485534 344924103 /nfs/dbraw/zinc/92/41/03/344924103.db2.gz YWMPVXWYJQLSOR-HMDXOVGESA-N 1 2 200.351 1.108 10 30 BDEELO Cc1cc(N[C@@H]2CCOC2)c(C#N)c(C)[nH+]1 ZINC000087975139 133542052 /nfs/dbraw/zinc/54/20/52/133542052.db2.gz YUBGGTJGVBSCFK-SNVBAGLBSA-N 1 2 217.272 1.771 10 30 BDEELO Cc1nc(SC[C@](C)([NH3+])C#N)oc1C ZINC000235805934 345916332 /nfs/dbraw/zinc/91/63/32/345916332.db2.gz VRGJSWHUPBEMDF-SECBINFHSA-N 1 2 211.290 1.625 10 30 BDEELO Cc1cccc(C)c1OC[C@](C)([NH3+])C#N ZINC000045209963 179047644 /nfs/dbraw/zinc/04/76/44/179047644.db2.gz MJCHRSJNLSOEMA-GFCCVEGCSA-N 1 2 204.273 1.923 10 30 BDEELO Cc1cc(N[C@@H]2CCC[C@@H](O)C2)c(C#N)c[nH+]1 ZINC000591817881 347700551 /nfs/dbraw/zinc/70/05/51/347700551.db2.gz PJUSBTVKUIDIIZ-VXGBXAGGSA-N 1 2 231.299 1.399 10 30 BDEELO C[C@H](C#N)[N@@H+]1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O ZINC000163176047 350504613 /nfs/dbraw/zinc/50/46/13/350504613.db2.gz RDUFOWWUTZMDJZ-XQHKEYJVSA-N 1 2 222.332 1.914 10 30 BDEELO C[C@H](C#N)[N@H+]1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O ZINC000163176047 350504616 /nfs/dbraw/zinc/50/46/16/350504616.db2.gz RDUFOWWUTZMDJZ-XQHKEYJVSA-N 1 2 222.332 1.914 10 30 BDEELO Cc1ncc(C[NH2+][C@H]2CCC[C@@H]2C#N)o1 ZINC000397880666 350986152 /nfs/dbraw/zinc/98/61/52/350986152.db2.gz AMLFEOVCZIUXCR-KOLCDFICSA-N 1 2 205.261 1.765 10 30 BDEELO CC(C)[N@H+](CCC#N)[C@@H](C)C(=O)N1CCCC1 ZINC000042530627 188293749 /nfs/dbraw/zinc/29/37/49/188293749.db2.gz BPMUUISMJDHWJF-LBPRGKRZSA-N 1 2 237.347 1.621 10 30 BDEELO CC(C)[N@@H+](CCC#N)[C@@H](C)C(=O)N1CCCC1 ZINC000042530627 188293750 /nfs/dbraw/zinc/29/37/50/188293750.db2.gz BPMUUISMJDHWJF-LBPRGKRZSA-N 1 2 237.347 1.621 10 30 BDEELO N#CCC[N@H+]1CCc2c(N)cccc2C1 ZINC000038032914 181038168 /nfs/dbraw/zinc/03/81/68/181038168.db2.gz RHZBOZIWNLNJGV-UHFFFAOYSA-N 1 2 201.273 1.541 10 30 BDEELO N#CCC[N@@H+]1CCc2c(N)cccc2C1 ZINC000038032914 181038169 /nfs/dbraw/zinc/03/81/69/181038169.db2.gz RHZBOZIWNLNJGV-UHFFFAOYSA-N 1 2 201.273 1.541 10 30 BDEELO N#CC[C@H]1[NH2+]CCc2ccc([N+](=O)[O-])cc21 ZINC000075824035 181046886 /nfs/dbraw/zinc/04/68/86/181046886.db2.gz QBJZJBFIQIPNGU-LLVKDONJSA-N 1 2 217.228 1.695 10 30 BDEELO N#C[C@H](N)C[NH+]1CCC2(CCCCC2)CC1 ZINC000061821630 181064839 /nfs/dbraw/zinc/06/48/39/181064839.db2.gz PGWRKEDYEBWHHR-LBPRGKRZSA-N 1 2 221.348 1.884 10 30 BDEELO N#C[C@H]([NH3+])COc1ccc([N+](=O)[O-])c(Cl)c1 ZINC000050471635 181064879 /nfs/dbraw/zinc/06/48/79/181064879.db2.gz HAPFNYWQMONDOB-LURJTMIESA-N 1 2 241.634 1.478 10 30 BDEELO N#Cc1ccccc1OCCc1c[nH]c[nH+]1 ZINC000013758822 181150006 /nfs/dbraw/zinc/15/00/06/181150006.db2.gz PKNKJAOFQPUEEO-UHFFFAOYSA-N 1 2 213.240 1.903 10 30 BDEELO N#Cc1ccccc1OCCc1c[nH+]c[nH]1 ZINC000013758822 181150007 /nfs/dbraw/zinc/15/00/07/181150007.db2.gz PKNKJAOFQPUEEO-UHFFFAOYSA-N 1 2 213.240 1.903 10 30 BDEELO N/C(CCCCN1CCc2ccccc21)=[NH+]/O ZINC000049580131 181182510 /nfs/dbraw/zinc/18/25/10/181182510.db2.gz VWRIDVOJGBBLSK-UHFFFAOYSA-N 1 2 233.315 1.966 10 30 BDEELO CCOC(=O)C1=C([NH2+]Nc2ccccc2)COC1 ZINC000584632572 358315362 /nfs/dbraw/zinc/31/53/62/358315362.db2.gz PKYBYODIPCELKO-DHVNXZJSSA-N 1 2 248.282 1.664 10 30 BDEELO CC[C@](C)(C#N)C(=O)N1CCn2cc[nH+]c2C1 ZINC000136246134 358869534 /nfs/dbraw/zinc/86/95/34/358869534.db2.gz HDQHIOJCZUDUHU-GFCCVEGCSA-N 1 2 232.287 1.165 10 30 BDEELO CC(C)(C#N)CCN1CCn2cc[nH+]c2C1 ZINC000087595584 359920273 /nfs/dbraw/zinc/92/02/73/359920273.db2.gz LLXZVVUMGWBHKI-UHFFFAOYSA-N 1 2 218.304 1.639 10 30 BDEELO N#C[C@H]1C[N@H+](Cc2ccccc2)CC12COC2 ZINC000306460360 360057967 /nfs/dbraw/zinc/05/79/67/360057967.db2.gz CCNJHAQNAZWKRF-ZDUSSCGKSA-N 1 2 228.295 1.659 10 30 BDEELO N#C[C@H]1C[N@@H+](Cc2ccccc2)CC12COC2 ZINC000306460360 360057969 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202.257 1.561 10 30 BDEELO C[N@H+]1CCOC[C@@H]1c1cccc(C#N)c1 ZINC000616638547 351140011 /nfs/dbraw/zinc/14/00/11/351140011.db2.gz XMFWQFNZHOEFAD-GFCCVEGCSA-N 1 2 202.257 1.561 10 30 BDEELO N#C[C@@H]1OCC[C@H]1[NH2+]Cc1ccccc1 ZINC000307086042 351470675 /nfs/dbraw/zinc/47/06/75/351470675.db2.gz NAQFJGJXGYCLNZ-NEPJUHHUSA-N 1 2 202.257 1.457 10 30 BDEELO C/C(=N\O)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000098210079 188322408 /nfs/dbraw/zinc/32/24/08/188322408.db2.gz XHJCYRIQWZMLHM-UQRISPGASA-N 1 2 234.299 1.738 10 30 BDEELO C/C(=N\O)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000098210079 188322410 /nfs/dbraw/zinc/32/24/10/188322410.db2.gz XHJCYRIQWZMLHM-UQRISPGASA-N 1 2 234.299 1.738 10 30 BDEELO N#C[C@H]([NH2+]C1CCCC1)C1CCOCC1 ZINC000052178920 188332525 /nfs/dbraw/zinc/33/25/25/188332525.db2.gz JWSKYDCZFSOGOJ-LBPRGKRZSA-N 1 2 208.305 1.837 10 30 BDEELO C/C(=N/O)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000216635747 188355542 /nfs/dbraw/zinc/35/55/42/188355542.db2.gz XHJCYRIQWZMLHM-UROBUVALSA-N 1 2 234.299 1.738 10 30 BDEELO C/C(=N/O)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000216635747 188355543 /nfs/dbraw/zinc/35/55/43/188355543.db2.gz XHJCYRIQWZMLHM-UROBUVALSA-N 1 2 234.299 1.738 10 30 BDEELO N#C[C@@H]([NH3+])CCN1CCc2ccccc21 ZINC000062368354 181055618 /nfs/dbraw/zinc/05/56/18/181055618.db2.gz BBXWNRJWLKXZFB-NSHDSACASA-N 1 2 201.273 1.290 10 30 BDEELO N#C[C@@H]([NH3+])CSc1nc2ccccc2[nH]1 ZINC000045364035 181056408 /nfs/dbraw/zinc/05/64/08/181056408.db2.gz XCIOVLAABMKEEN-SSDOTTSWSA-N 1 2 218.285 1.506 10 30 BDEELO N#C[C@H]([NH3+])CCn1ncc2ccccc21 ZINC000062440823 181064717 /nfs/dbraw/zinc/06/47/17/181064717.db2.gz HXQXJQLUIXZDDH-SNVBAGLBSA-N 1 2 200.245 1.277 10 30 BDEELO N#C[C@H]([NH3+])COc1ccc2c(c1)CCC2 ZINC000019665923 181064808 /nfs/dbraw/zinc/06/48/08/181064808.db2.gz BVDYXOVJTKOVDV-NSHDSACASA-N 1 2 202.257 1.405 10 30 BDEELO N#C[C@H]([NH3+])CO[C@@H]1CCCc2ccccc21 ZINC000045325963 181064899 /nfs/dbraw/zinc/06/48/99/181064899.db2.gz VOJZKRPXOPUXMQ-WCQYABFASA-N 1 2 216.284 1.931 10 30 BDEELO N#C[C@@H]1CCCC[C@H]1[N@H+]1CCCC[C@@H]1C(N)=O ZINC000042404908 181058499 /nfs/dbraw/zinc/05/84/99/181058499.db2.gz TXFBIMHKOAGCHI-QJPTWQEYSA-N 1 2 235.331 1.409 10 30 BDEELO N#C[C@@H]1CCCC[C@H]1[N@@H+]1CCCC[C@@H]1C(N)=O ZINC000042404908 181058501 /nfs/dbraw/zinc/05/85/01/181058501.db2.gz TXFBIMHKOAGCHI-QJPTWQEYSA-N 1 2 235.331 1.409 10 30 BDEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1cncs1 ZINC000061892637 181059642 /nfs/dbraw/zinc/05/96/42/181059642.db2.gz JKNJKQZIWHDXJM-WPRPVWTQSA-N 1 2 207.302 1.925 10 30 BDEELO N#C[C@](N)(C[NH+]1CCCC1)c1ccccc1 ZINC000045178845 181070736 /nfs/dbraw/zinc/07/07/36/181070736.db2.gz AYMRUMVTUJSIPG-ZDUSSCGKSA-N 1 2 215.300 1.460 10 30 BDEELO N#Cc1ccc(C(=O)N2CCn3cc[nH+]c3C2)o1 ZINC000336378907 181097774 /nfs/dbraw/zinc/09/77/74/181097774.db2.gz QGTNCRGJOMGDBT-UHFFFAOYSA-N 1 2 242.238 1.004 10 30 BDEELO N/C(CCCOc1ccccc1F)=[NH+]\O ZINC000019510090 181182425 /nfs/dbraw/zinc/18/24/25/181182425.db2.gz FWFJZYYDHICDBO-UHFFFAOYSA-N 1 2 212.224 1.731 10 30 BDEELO N/C(CCCOc1cccc([N+](=O)[O-])c1)=[NH+]\O ZINC000038080364 181182572 /nfs/dbraw/zinc/18/25/72/181182572.db2.gz WGTMDKWZXBHQED-UHFFFAOYSA-N 1 2 239.231 1.500 10 30 BDEELO Cc1cc(N(C)C[C@@H](C)O)c(C#N)c(C)[nH+]1 ZINC000087975091 356380807 /nfs/dbraw/zinc/38/08/07/356380807.db2.gz BXVQORRCTWJJPE-SECBINFHSA-N 1 2 219.288 1.387 10 30 BDEELO N#CC1(C[N@@H+]2CCO[C@H]3CCCC[C@@H]32)CC1 ZINC000336145594 134102192 /nfs/dbraw/zinc/10/21/92/134102192.db2.gz DPWXKNARRRZYEN-RYUDHWBXSA-N 1 2 220.316 1.934 10 30 BDEELO N#CC1(C[N@H+]2CCO[C@H]3CCCC[C@@H]32)CC1 ZINC000336145594 134102193 /nfs/dbraw/zinc/10/21/93/134102193.db2.gz DPWXKNARRRZYEN-RYUDHWBXSA-N 1 2 220.316 1.934 10 30 BDEELO Cc1nnsc1C[NH2+][C@@H]1CCC[C@@H]1C#N ZINC000384159326 356426728 /nfs/dbraw/zinc/42/67/28/356426728.db2.gz JHWMGFZUBJTDRE-RKDXNWHRSA-N 1 2 222.317 1.628 10 30 BDEELO C=CCNC(=O)[C@@H](C)[NH2+][C@@H](C)c1ncc(C)o1 ZINC000230641661 357543214 /nfs/dbraw/zinc/54/32/14/357543214.db2.gz YJRXDZIXERMDGH-ZJUUUORDSA-N 1 2 237.303 1.324 10 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OCC#Cc1cc(Cn2cc[nH+]c2)ccc1F ZINC000049619024 183032138 /nfs/dbraw/zinc/03/21/38/183032138.db2.gz ZQFPNCCVJRSNQG-UHFFFAOYSA-N 1 2 230.242 1.414 10 30 BDEELO CCCN(CCC)c1cc[nH+]c(/C(N)=N/O)c1 ZINC000061813583 169153412 /nfs/dbraw/zinc/15/34/12/169153412.db2.gz VKJUFHNIRQNRRE-UHFFFAOYSA-N 1 2 236.319 1.803 10 30 BDEELO CC1=C2NC(C)(C)CC2=[NH+]C(C)(C)C1=O ZINC000085566876 384541198 /nfs/dbraw/zinc/54/11/98/384541198.db2.gz OTBGQBSPIWKINO-UHFFFAOYSA-N 1 2 206.289 1.835 10 30 endogenous,in-man BDEELO N#Cc1c(F)cccc1N1CCn2cc[nH+]c2C1 ZINC000112012942 386189248 /nfs/dbraw/zinc/18/92/48/386189248.db2.gz MWUYSLMDYQYMHZ-UHFFFAOYSA-N 1 2 242.257 1.914 10 30 BDEELO Cn1cc[nH+]c1CN[C@@H]1CCC[C@@H]1C#N ZINC000061892574 386552629 /nfs/dbraw/zinc/55/26/29/386552629.db2.gz QKSNWHAJJPQXBP-NXEZZACHSA-N 1 2 204.277 1.202 10 30 BDEELO Cn1ccnc1C[NH2+][C@@H]1CCC[C@@H]1C#N ZINC000061892574 386552633 /nfs/dbraw/zinc/55/26/33/386552633.db2.gz QKSNWHAJJPQXBP-NXEZZACHSA-N 1 2 204.277 1.202 10 30 BDEELO C#CC[N@@H+]1CCCC[C@@H]1c1nnc2n1CCCC2 ZINC000195510592 387918882 /nfs/dbraw/zinc/91/88/82/387918882.db2.gz XFQIYJNGIZMCHG-GFCCVEGCSA-N 1 2 244.342 1.775 10 30 BDEELO C#CC[N@H+]1CCCC[C@@H]1c1nnc2n1CCCC2 ZINC000195510592 387918886 /nfs/dbraw/zinc/91/88/86/387918886.db2.gz XFQIYJNGIZMCHG-GFCCVEGCSA-N 1 2 244.342 1.775 10 30 BDEELO CC(=O)NCCNc1cc(C)[nH+]c(C)c1C#N ZINC000161964317 388345655 /nfs/dbraw/zinc/34/56/55/388345655.db2.gz MSFPNHLXRYKEAI-UHFFFAOYSA-N 1 2 232.287 1.118 10 30 BDEELO CC(C)n1cc[nH+]c1Cn1ccnc1C#N ZINC000271310834 388381053 /nfs/dbraw/zinc/38/10/53/388381053.db2.gz YQPXAPDBUPAUMA-UHFFFAOYSA-N 1 2 215.260 1.580 10 30 BDEELO Cc1cc(N2CCOCC2)c(C#N)c(C)[nH+]1 ZINC000156536004 388812231 /nfs/dbraw/zinc/81/22/31/388812231.db2.gz NYEVUZJGVZAHSK-UHFFFAOYSA-N 1 2 217.272 1.407 10 30 BDEELO C[C@]([NH3+])(C#N)CN1CCCc2ccccc21 ZINC000045175525 132354655 /nfs/dbraw/zinc/35/46/55/132354655.db2.gz XZWBWMAXUCJYDK-ZDUSSCGKSA-N 1 2 215.300 1.680 10 30 BDEELO Cc1ccc2c(c1)CCCN2C[C@@H]([NH3+])C#N ZINC000045305844 132354599 /nfs/dbraw/zinc/35/45/99/132354599.db2.gz PKZMOUABEPPYOX-LBPRGKRZSA-N 1 2 215.300 1.599 10 30 BDEELO N#C[C@@H]([NH3+])CCN1CCCc2ccccc21 ZINC000062369215 132387545 /nfs/dbraw/zinc/38/75/45/132387545.db2.gz LDVBAOQVBHJOBA-LBPRGKRZSA-N 1 2 215.300 1.680 10 30 BDEELO COc1c(C[NH2+][C@@H]2CCC[C@@H]2C#N)c(C)nn1C ZINC000168913614 134248556 /nfs/dbraw/zinc/24/85/56/134248556.db2.gz CIBKKHKMYKFDBB-ZYHUDNBSSA-N 1 2 248.330 1.519 10 30 BDEELO N#Cc1cc(C[NH+]2CC(O)(C3CC3)C2)ccc1F ZINC000219212017 134276357 /nfs/dbraw/zinc/27/63/57/134276357.db2.gz QEJCTKVNPKIFPF-UHFFFAOYSA-N 1 2 246.285 1.654 10 30 BDEELO CCCN(CC#N)C(=O)[C@H]1CCCn2cc[nH+]c21 ZINC000175038784 134284178 /nfs/dbraw/zinc/28/41/78/134284178.db2.gz WHIUJJRXXZRMHR-NSHDSACASA-N 1 2 246.314 1.523 10 30 BDEELO CCn1nccc1C[NH2+][C@@H]1CCC[C@@H]1C#N ZINC000163666265 135041270 /nfs/dbraw/zinc/04/12/70/135041270.db2.gz VMKXAHBCEWDVAN-ZYHUDNBSSA-N 1 2 218.304 1.685 10 30 BDEELO Cc1nocc1C[NH2+][C@H]1CCC[C@@H]1C#N ZINC000334239145 135398893 /nfs/dbraw/zinc/39/88/93/135398893.db2.gz KOMUFJSXZZHNBT-KOLCDFICSA-N 1 2 205.261 1.765 10 30 BDEELO CCNC(=O)[C@H](C)[N@H+](CCC#N)CC(C)C ZINC000049800856 170092953 /nfs/dbraw/zinc/09/29/53/170092953.db2.gz ZNELRYLQTILHLI-NSHDSACASA-N 1 2 225.336 1.383 10 30 BDEELO CCNC(=O)[C@H](C)[N@@H+](CCC#N)CC(C)C ZINC000049800856 170092955 /nfs/dbraw/zinc/09/29/55/170092955.db2.gz ZNELRYLQTILHLI-NSHDSACASA-N 1 2 225.336 1.383 10 30 BDEELO CN[C@@H](C#N)Cn1c(C)[nH+]c2ccccc21 ZINC000045321320 173410939 /nfs/dbraw/zinc/41/09/39/173410939.db2.gz SJSWMRANBXCOBI-JTQLQIEISA-N 1 2 214.272 1.456 10 30 BDEELO COc1cc(OC)cc(OCC[C@@H]([NH3+])C#N)c1 ZINC000019666739 175010116 /nfs/dbraw/zinc/01/01/16/175010116.db2.gz XCYQGYVYDCXGCM-SECBINFHSA-N 1 2 236.271 1.324 10 30 BDEELO COc1ccc2c(c1)CCC[C@@]2([NH3+])C#N ZINC000019275191 175207413 /nfs/dbraw/zinc/20/74/13/175207413.db2.gz KHJBHDHOMOJKIW-GFCCVEGCSA-N 1 2 202.257 1.709 10 30 BDEELO C(=[NH+]\CC1CC1)\c1cn(C[C@H]2CCOC2)nn1 ZINC000536958645 323970090 /nfs/dbraw/zinc/97/00/90/323970090.db2.gz JNPVQFSDWJZLSI-PZHUPROXSA-N 1 2 234.303 1.144 10 30 BDEELO CCC/[NH+]=C\c1cn(C[C@H]2CCOC2)nn1 ZINC000536958572 323970359 /nfs/dbraw/zinc/97/03/59/323970359.db2.gz INXQCRFHRGBVND-GWHHBTOMSA-N 1 2 222.292 1.144 10 30 BDEELO CCc1nnc(C[NH+]2CCC(C)(C#N)CC2)n1C ZINC000408157601 490131478 /nfs/dbraw/zinc/13/14/78/490131478.db2.gz DUKAZUCOGPYAIA-UHFFFAOYSA-N 1 2 247.346 1.503 10 30 BDEELO CC(C)n1cc[nH+]c1CN1CCOC[C@H]1C#N ZINC000177104932 136216680 /nfs/dbraw/zinc/21/66/80/136216680.db2.gz OQVMTOSPDLPQSS-LLVKDONJSA-N 1 2 234.303 1.188 10 30 BDEELO Cc1[nH]c(CN[C@H]2CCC[C@@H]2C#N)[nH+]c1C ZINC000600143485 342689736 /nfs/dbraw/zinc/68/97/36/342689736.db2.gz CNXGXHOYBXVZHR-MNOVXSKESA-N 1 2 218.304 1.808 10 30 BDEELO CNC(=[NH+]N)c1ccc(Br)s1 ZINC000042035127 361926924 /nfs/dbraw/zinc/92/69/24/361926924.db2.gz HAGSKBDJEHIQEF-UHFFFAOYSA-N 1 2 234.122 1.350 10 30 BDEELO C=C(C)[C@H](CO)[NH2+][C@H](C)c1ncc(C)o1 ZINC000389879517 539017740 /nfs/dbraw/zinc/01/77/40/539017740.db2.gz NJUPCISQTXBHKX-ZJUUUORDSA-N 1 2 210.277 1.571 10 30 BDEELO COC(=O)C1CC[NH+](C[C@@H](C)C#N)CC1 ZINC000036667585 343321999 /nfs/dbraw/zinc/32/19/99/343321999.db2.gz MORLNPKBFKCJNT-VIFPVBQESA-N 1 2 210.277 1.031 10 30 BDEELO Cc1cc(N2CCCC[NH2+]2)cc(C#N)n1 ZINC000400303774 344469316 /nfs/dbraw/zinc/46/93/16/344469316.db2.gz YOQHBMHTMLSEBE-UHFFFAOYSA-N 1 2 202.261 1.367 10 30 BDEELO Cc1cn2ccc(/C=C/C(=O)NO)cc2[nH+]1 ZINC000136831792 345554198 /nfs/dbraw/zinc/55/41/98/345554198.db2.gz DBWCBZLVYOZZCT-NSCUHMNNSA-N 1 2 217.228 1.161 10 30 BDEELO Cc1nn(CC[C@@H]([NH3+])C#N)c(C)c1Cl ZINC000062440887 180388992 /nfs/dbraw/zinc/38/89/92/180388992.db2.gz JOBMNWWPBWYHAI-MRVPVSSYSA-N 1 2 212.684 1.394 10 30 BDEELO NC(=S)N/N=C1/CC[N@H+](Cc2ccccc2)C1 ZINC000106031569 350597778 /nfs/dbraw/zinc/59/77/78/350597778.db2.gz PBGODKCXPJCTNR-KAMYIIQDSA-N 1 2 248.355 1.082 10 30 BDEELO NC(=S)N/N=C1/CC[N@@H+](Cc2ccccc2)C1 ZINC000106031569 350597781 /nfs/dbraw/zinc/59/77/81/350597781.db2.gz PBGODKCXPJCTNR-KAMYIIQDSA-N 1 2 248.355 1.082 10 30 BDEELO O=C[C@@H]1CCCC[N@@H+]1Cc1cncs1 ZINC000159766943 350991230 /nfs/dbraw/zinc/99/12/30/350991230.db2.gz WIXDFCQOCIEGOI-VIFPVBQESA-N 1 2 210.302 1.697 10 30 BDEELO O=C[C@@H]1CCCC[N@H+]1Cc1cncs1 ZINC000159766943 350991234 /nfs/dbraw/zinc/99/12/34/350991234.db2.gz WIXDFCQOCIEGOI-VIFPVBQESA-N 1 2 210.302 1.697 10 30 BDEELO CC[N@@H+]1CCOC[C@@H]1c1ccccc1C#N ZINC000616636350 351125930 /nfs/dbraw/zinc/12/59/30/351125930.db2.gz FASHHJRJGMNJHW-CYBMUJFWSA-N 1 2 216.284 1.951 10 30 BDEELO CC[N@H+]1CCOC[C@@H]1c1ccccc1C#N ZINC000616636350 351125933 /nfs/dbraw/zinc/12/59/33/351125933.db2.gz FASHHJRJGMNJHW-CYBMUJFWSA-N 1 2 216.284 1.951 10 30 BDEELO Cc1nnsc1C[N@@H+]1CCC[C@H](C=O)C1 ZINC000306812166 351081525 /nfs/dbraw/zinc/08/15/25/351081525.db2.gz YLHATVDGJNAUTM-VIFPVBQESA-N 1 2 225.317 1.257 10 30 BDEELO Cc1nnsc1C[N@H+]1CCC[C@H](C=O)C1 ZINC000306812166 351081527 /nfs/dbraw/zinc/08/15/27/351081527.db2.gz YLHATVDGJNAUTM-VIFPVBQESA-N 1 2 225.317 1.257 10 30 BDEELO CC[N@@H+]1CCOC[C@@H]1c1ccc(C#N)cc1 ZINC000616636418 351125315 /nfs/dbraw/zinc/12/53/15/351125315.db2.gz GBOQPLXXXPKBAM-CYBMUJFWSA-N 1 2 216.284 1.951 10 30 BDEELO CC[N@H+]1CCOC[C@@H]1c1ccc(C#N)cc1 ZINC000616636418 351125319 /nfs/dbraw/zinc/12/53/19/351125319.db2.gz GBOQPLXXXPKBAM-CYBMUJFWSA-N 1 2 216.284 1.951 10 30 BDEELO N#C[C@@H]1OCCC[C@@H]1[NH2+]Cc1ccccc1 ZINC000307139191 351495502 /nfs/dbraw/zinc/49/55/02/351495502.db2.gz ANVZJBBXWGHHJL-STQMWFEESA-N 1 2 216.284 1.847 10 30 BDEELO N#C[C@H]1OCC[C@@H]1[NH2+]Cc1ccccc1 ZINC000307086052 351470708 /nfs/dbraw/zinc/47/07/08/351470708.db2.gz NAQFJGJXGYCLNZ-NWDGAFQWSA-N 1 2 202.257 1.457 10 30 BDEELO C#C[C@H]([NH2+]C)c1nscc1Br ZINC000404717830 351921612 /nfs/dbraw/zinc/92/16/12/351921612.db2.gz BLXPPAUZEKSADF-LURJTMIESA-N 1 2 231.118 1.799 10 30 BDEELO CC(C)[N@H+](CC(N)=O)[C@H]1CCCC[C@@H]1C#N ZINC000042428872 188293329 /nfs/dbraw/zinc/29/33/29/188293329.db2.gz PWGQJGHNZWNQCB-MNOVXSKESA-N 1 2 223.320 1.264 10 30 BDEELO CC(C)[N@@H+](CC(N)=O)[C@H]1CCCC[C@@H]1C#N ZINC000042428872 188293330 /nfs/dbraw/zinc/29/33/30/188293330.db2.gz PWGQJGHNZWNQCB-MNOVXSKESA-N 1 2 223.320 1.264 10 30 BDEELO N#C[C@H]([NH3+])CCSC1CCOCC1 ZINC000062460539 181065068 /nfs/dbraw/zinc/06/50/68/181065068.db2.gz VZJWFLCJTASJSN-MRVPVSSYSA-N 1 2 200.307 1.140 10 30 BDEELO N#C[C@H]([NH3+])Cn1cc(-c2ccccc2)cn1 ZINC000054961832 181065258 /nfs/dbraw/zinc/06/52/58/181065258.db2.gz GOZPGGXXVQCAHU-LBPRGKRZSA-N 1 2 212.256 1.401 10 30 BDEELO N#C[C@H]1CCC[C@H]1[NH2+]Cc1ccccn1 ZINC000054824191 181070331 /nfs/dbraw/zinc/07/03/31/181070331.db2.gz BRUSELONPXEMPI-ZYHUDNBSSA-N 1 2 201.273 1.863 10 30 BDEELO N#Cc1ccsc1NC(=O)[C@H]1CSC[NH2+]1 ZINC000040851940 181161842 /nfs/dbraw/zinc/16/18/42/181161842.db2.gz LRGLAQCJUWIRGS-SSDOTTSWSA-N 1 2 239.325 1.221 10 30 BDEELO N/C(CCCOc1ccc(F)cc1)=[NH+]\O ZINC000019519673 181182555 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10 30 BDEELO N#Cc1ccc(-n2ncc3c2nc[nH+]c3N)cc1 ZINC000040977366 188293035 /nfs/dbraw/zinc/29/30/35/188293035.db2.gz OGULXNRFYCLBIL-UHFFFAOYSA-N 1 2 236.238 1.269 10 30 BDEELO C=CC[N@@H+]1CCO[C@@H](c2cnn(CC)c2)C1 ZINC000190787176 353416075 /nfs/dbraw/zinc/41/60/75/353416075.db2.gz YNRYPDBFBWWOLT-GFCCVEGCSA-N 1 2 221.304 1.462 10 30 BDEELO C=CC[N@H+]1CCO[C@@H](c2cnn(CC)c2)C1 ZINC000190787176 353416080 /nfs/dbraw/zinc/41/60/80/353416080.db2.gz YNRYPDBFBWWOLT-GFCCVEGCSA-N 1 2 221.304 1.462 10 30 BDEELO C=C[C@H](C)Nc1ncnc2c1C[N@H+](C)CC2 ZINC000336781587 353672137 /nfs/dbraw/zinc/67/21/37/353672137.db2.gz VBOYXJYCYYXNFJ-VIFPVBQESA-N 1 2 218.304 1.451 10 30 BDEELO C=C[C@H](C)Nc1ncnc2c1C[N@@H+](C)CC2 ZINC000336781587 353672139 /nfs/dbraw/zinc/67/21/39/353672139.db2.gz VBOYXJYCYYXNFJ-VIFPVBQESA-N 1 2 218.304 1.451 10 30 BDEELO N#C[C@@H]([NH3+])CCOc1cccc(F)c1F ZINC000062653009 181056034 /nfs/dbraw/zinc/05/60/34/181056034.db2.gz VVILVRPIWZBKQJ-ZETCQYMHSA-N 1 2 212.199 1.585 10 30 BDEELO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1ccccn1 ZINC000054824192 181069076 /nfs/dbraw/zinc/06/90/76/181069076.db2.gz BRUSELONPXEMPI-PWSUYJOCSA-N 1 2 201.273 1.863 10 30 BDEELO N#Cc1ncn(-c2cc[nH+]c3ccccc32)n1 ZINC000061843125 181176396 /nfs/dbraw/zinc/17/63/96/181176396.db2.gz ZEFYYRSZGRIVEQ-UHFFFAOYSA-N 1 2 221.223 1.687 10 30 BDEELO N/C(=N\O)c1ccc(Cn2cc[nH+]c2)c(F)c1 ZINC000019516235 181180963 /nfs/dbraw/zinc/18/09/63/181180963.db2.gz FGILZMJZBJWYSI-UHFFFAOYSA-N 1 2 234.234 1.165 10 30 BDEELO N/C(CCCNC(=O)c1cccc(F)c1)=[NH+]/O ZINC000054136130 181182516 /nfs/dbraw/zinc/18/25/16/181182516.db2.gz RXKQSWFTTOUFAY-UHFFFAOYSA-N 1 2 239.250 1.082 10 30 BDEELO N/C(CCCSc1ccccn1)=[NH+]\O ZINC000019847842 181182557 /nfs/dbraw/zinc/18/25/57/181182557.db2.gz FJJRAWJGLYHBRL-UHFFFAOYSA-N 1 2 211.290 1.700 10 30 BDEELO N/C(CCCOc1cccc(F)c1)=[NH+]\O ZINC000019511627 181182988 /nfs/dbraw/zinc/18/29/88/181182988.db2.gz PJZLPOKEBCIOAR-UHFFFAOYSA-N 1 2 212.224 1.731 10 30 BDEELO Nc1[nH+]cccc1C#C[C@H]1CC[C@H](O)CC1 ZINC000584601290 358258198 /nfs/dbraw/zinc/25/81/98/358258198.db2.gz KTFKLEFCCNBPFN-UMSPYCQHSA-N 1 2 216.284 1.566 10 30 BDEELO C=CC[N@@H+]1CCCN2C(=S)SC[C@H]21 ZINC000584610673 358273761 /nfs/dbraw/zinc/27/37/61/358273761.db2.gz LNLLFYJQEDUPOV-QMMMGPOBSA-N 1 2 214.359 1.538 10 30 BDEELO C=CC[N@H+]1CCCN2C(=S)SC[C@H]21 ZINC000584610673 358273763 /nfs/dbraw/zinc/27/37/63/358273763.db2.gz LNLLFYJQEDUPOV-QMMMGPOBSA-N 1 2 214.359 1.538 10 30 BDEELO CCn1c[nH+]cc1[C@@H]1CCC[C@H](C=O)O1 ZINC000306563020 360440053 /nfs/dbraw/zinc/44/00/53/360440053.db2.gz PCWSIZCBZVOOHE-KOLCDFICSA-N 1 2 208.261 1.712 10 30 BDEELO Cc1nc(C[N@@H+]2CCC[C@@H](C=O)C2)cs1 ZINC000054219237 368947788 /nfs/dbraw/zinc/94/77/88/368947788.db2.gz VLUWGCBLGYCLCO-SNVBAGLBSA-N 1 2 224.329 1.862 10 30 BDEELO Cc1nc(C[N@H+]2CCC[C@@H](C=O)C2)cs1 ZINC000054219237 368947794 /nfs/dbraw/zinc/94/77/94/368947794.db2.gz VLUWGCBLGYCLCO-SNVBAGLBSA-N 1 2 224.329 1.862 10 30 BDEELO Cn1ccc(C[NH2+][C@H]2CCCC[C@H]2C#N)n1 ZINC000124742580 371004344 /nfs/dbraw/zinc/00/43/44/371004344.db2.gz QOMQMEXHGHXZAL-JQWIXIFHSA-N 1 2 218.304 1.592 10 30 BDEELO Cn1ccc(C[NH2+][C@@H]2CCCC[C@H]2C#N)n1 ZINC000124742384 371228079 /nfs/dbraw/zinc/22/80/79/371228079.db2.gz QOMQMEXHGHXZAL-CMPLNLGQSA-N 1 2 218.304 1.592 10 30 BDEELO N#C[C@H]1C[NH2+]CCN1CC=C(Cl)Cl ZINC000403407260 371994895 /nfs/dbraw/zinc/99/48/95/371994895.db2.gz JVDKASGDABHAGM-ZETCQYMHSA-N 1 2 220.103 1.103 10 30 BDEELO CN[C@]1(C#N)CC[N@H+](Cc2ccccc2)[C@H]1C ZINC000306778157 372067579 /nfs/dbraw/zinc/06/75/79/372067579.db2.gz PRUCPHZUKPFQAV-JSGCOSHPSA-N 1 2 229.327 1.763 10 30 BDEELO CN[C@]1(C#N)CC[N@@H+](Cc2ccccc2)[C@H]1C ZINC000306778157 372067582 /nfs/dbraw/zinc/06/75/82/372067582.db2.gz PRUCPHZUKPFQAV-JSGCOSHPSA-N 1 2 229.327 1.763 10 30 BDEELO CCCNC(=O)C[N@H+](C)[C@@H]1CCCC[C@@H]1C#N ZINC000042518237 169219711 /nfs/dbraw/zinc/21/97/11/169219711.db2.gz BKBOPZXYAILWJF-VXGBXAGGSA-N 1 2 237.347 1.527 10 30 BDEELO CCCNC(=O)C[N@@H+](C)[C@@H]1CCCC[C@@H]1C#N ZINC000042518237 169219713 /nfs/dbraw/zinc/21/97/13/169219713.db2.gz BKBOPZXYAILWJF-VXGBXAGGSA-N 1 2 237.347 1.527 10 30 BDEELO CCCNC(=O)[C@H](C)[N@H+](CCC#N)CC(C)C ZINC000049800874 169244640 /nfs/dbraw/zinc/24/46/40/169244640.db2.gz UUAXRNUIMFMTBC-LBPRGKRZSA-N 1 2 239.363 1.773 10 30 BDEELO CCCNC(=O)[C@H](C)[N@@H+](CCC#N)CC(C)C ZINC000049800874 169244642 /nfs/dbraw/zinc/24/46/42/169244642.db2.gz UUAXRNUIMFMTBC-LBPRGKRZSA-N 1 2 239.363 1.773 10 30 BDEELO Cc1cc(C#N)cc(N2CCn3cc[nH+]c3C2)n1 ZINC000161050725 384951238 /nfs/dbraw/zinc/95/12/38/384951238.db2.gz RPCADLFDQDHLJD-UHFFFAOYSA-N 1 2 239.282 1.478 10 30 BDEELO C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]1([NH3+])C#N ZINC000260510422 385886616 /nfs/dbraw/zinc/88/66/16/385886616.db2.gz NZYARUVJKPPVIN-BXKDBHETSA-N 1 2 239.319 1.484 10 30 BDEELO Cn1cc[nH+]c1CN[C@H]1CCC[C@H]1C#N ZINC000061892577 386553457 /nfs/dbraw/zinc/55/34/57/386553457.db2.gz QKSNWHAJJPQXBP-UWVGGRQHSA-N 1 2 204.277 1.202 10 30 BDEELO Cn1ccnc1C[NH2+][C@H]1CCC[C@H]1C#N ZINC000061892577 386553459 /nfs/dbraw/zinc/55/34/59/386553459.db2.gz QKSNWHAJJPQXBP-UWVGGRQHSA-N 1 2 204.277 1.202 10 30 BDEELO CCOC(=O)[C@@]1(C(C)C)CC[N@@H+]([C@@H](C)C#N)C1 ZINC000194863577 387897837 /nfs/dbraw/zinc/89/78/37/387897837.db2.gz IDEKSEGLHDDMED-AAEUAGOBSA-N 1 2 238.331 1.810 10 30 BDEELO CCOC(=O)[C@@]1(C(C)C)CC[N@H+]([C@@H](C)C#N)C1 ZINC000194863577 387897842 /nfs/dbraw/zinc/89/78/42/387897842.db2.gz IDEKSEGLHDDMED-AAEUAGOBSA-N 1 2 238.331 1.810 10 30 BDEELO C[C@@H]1CN(c2ccc(/C(N)=[NH+]/O)cc2)CCO1 ZINC000019865673 132327833 /nfs/dbraw/zinc/32/78/33/132327833.db2.gz RNRAJSCCXRLZBP-SECBINFHSA-N 1 2 235.287 1.006 10 30 BDEELO C[C@@H](C#N)C[NH+]1CCN(c2ccccc2)CC1 ZINC000031945852 132334687 /nfs/dbraw/zinc/33/46/87/132334687.db2.gz GISGXLKTCWFCGY-ZDUSSCGKSA-N 1 2 229.327 1.968 10 30 BDEELO C[C@@]([NH3+])(C#N)CN1CCCc2ccccc21 ZINC000045175527 132354622 /nfs/dbraw/zinc/35/46/22/132354622.db2.gz XZWBWMAXUCJYDK-CYBMUJFWSA-N 1 2 215.300 1.680 10 30 BDEELO CC(C)[NH2+][C@](C)(C#N)CCCn1cnc(C#N)n1 ZINC000061842716 167141727 /nfs/dbraw/zinc/14/17/27/167141727.db2.gz AUOHEGGIWGBJBW-LBPRGKRZSA-N 1 2 246.318 1.210 10 30 BDEELO CCNC(=O)[C@@H](C)[N@H+](CCC#N)CC(C)C ZINC000049800855 170086036 /nfs/dbraw/zinc/08/60/36/170086036.db2.gz ZNELRYLQTILHLI-LLVKDONJSA-N 1 2 225.336 1.383 10 30 BDEELO CCNC(=O)[C@@H](C)[N@@H+](CCC#N)CC(C)C ZINC000049800855 170086037 /nfs/dbraw/zinc/08/60/37/170086037.db2.gz ZNELRYLQTILHLI-LLVKDONJSA-N 1 2 225.336 1.383 10 30 BDEELO C[N@@H+]1CC[C@](C#N)(Nc2ccc(F)cc2)C1 ZINC000061990869 173162224 /nfs/dbraw/zinc/16/22/24/173162224.db2.gz YEAHLURRDHTSQT-GFCCVEGCSA-N 1 2 219.263 1.835 10 30 BDEELO C[N@H+]1CC[C@](C#N)(Nc2ccc(F)cc2)C1 ZINC000061990869 173162226 /nfs/dbraw/zinc/16/22/26/173162226.db2.gz YEAHLURRDHTSQT-GFCCVEGCSA-N 1 2 219.263 1.835 10 30 BDEELO COCC[N@H+](CCC#N)Cc1cc(N)ccc1O ZINC000071221759 174289422 /nfs/dbraw/zinc/28/94/22/174289422.db2.gz FYFYAQYHOGTVJH-UHFFFAOYSA-N 1 2 249.314 1.336 10 30 BDEELO COCC[N@@H+](CCC#N)Cc1cc(N)ccc1O ZINC000071221759 174289424 /nfs/dbraw/zinc/28/94/24/174289424.db2.gz FYFYAQYHOGTVJH-UHFFFAOYSA-N 1 2 249.314 1.336 10 30 BDEELO COc1cc(OC)cc(OCC[C@H]([NH3+])C#N)c1 ZINC000019666741 175010243 /nfs/dbraw/zinc/01/02/43/175010243.db2.gz XCYQGYVYDCXGCM-VIFPVBQESA-N 1 2 236.271 1.324 10 30 BDEELO C[C@@H]1CC[C@@H](C#N)[C@H]([NH+]2CCN(C)CC2)C1 ZINC000037145729 176195001 /nfs/dbraw/zinc/19/50/01/176195001.db2.gz FXXFMFFJHFYVMU-FRRDWIJNSA-N 1 2 221.348 1.562 10 30 BDEELO C[C@H]1CC(C)(C)C[C@](C#N)([NH2+]CCO)C1 ZINC000053707909 177063957 /nfs/dbraw/zinc/06/39/57/177063957.db2.gz FDBUGTNOBJXZCV-CMPLNLGQSA-N 1 2 210.321 1.677 10 30 BDEELO N#Cc1ccnc(N2CCn3cc[nH+]c3C2)c1 ZINC000062255459 488067747 /nfs/dbraw/zinc/06/77/47/488067747.db2.gz IHAPZUBCQJMABQ-UHFFFAOYSA-N 1 2 225.255 1.170 10 30 BDEELO C=CC[N@@H+]1CCO[C@H](Cn2nc(C)cc2C)C1 ZINC000105893684 534849559 /nfs/dbraw/zinc/84/95/59/534849559.db2.gz LKHNFPUKGCKITN-ZDUSSCGKSA-N 1 2 235.331 1.387 10 30 BDEELO C=CC[N@H+]1CCO[C@H](Cn2nc(C)cc2C)C1 ZINC000105893684 534849567 /nfs/dbraw/zinc/84/95/67/534849567.db2.gz LKHNFPUKGCKITN-ZDUSSCGKSA-N 1 2 235.331 1.387 10 30 BDEELO C=CCNc1nc[nH+]c(N2CCCCC2)c1N ZINC000040708828 534865988 /nfs/dbraw/zinc/86/59/88/534865988.db2.gz UPZGWKFUBQVORA-UHFFFAOYSA-N 1 2 233.319 1.647 10 30 BDEELO C#CCC[NH2+]Cc1cc(F)cc(F)c1O ZINC000708560240 712212604 /nfs/dbraw/zinc/21/26/04/712212604.db2.gz WTTSXHDHDZRPPU-UHFFFAOYSA-N 1 2 211.211 1.783 10 30 BDEELO C=CC[C@@H]1CC[N@@H+](CC(F)(F)CN)C1 ZINC000685956889 538901882 /nfs/dbraw/zinc/90/18/82/538901882.db2.gz IVKAIGHOHYXYAE-SECBINFHSA-N 1 2 204.264 1.478 10 30 BDEELO C=CC[C@@H]1CC[N@H+](CC(F)(F)CN)C1 ZINC000685956889 538901883 /nfs/dbraw/zinc/90/18/83/538901883.db2.gz IVKAIGHOHYXYAE-SECBINFHSA-N 1 2 204.264 1.478 10 30 BDEELO Cc1cc(N(C)CC[C@H](C)O)c(C#N)c(C)[nH+]1 ZINC000127847836 178099043 /nfs/dbraw/zinc/09/90/43/178099043.db2.gz AMTZPUAPHKZIDD-JTQLQIEISA-N 1 2 233.315 1.777 10 30 BDEELO CC#CC[NH+]1CCN([C@H](C)c2nc(C)no2)CC1 ZINC000119192426 136221959 /nfs/dbraw/zinc/22/19/59/136221959.db2.gz WHWQAXVWPPYGSG-LLVKDONJSA-N 1 2 248.330 1.080 10 30 BDEELO Cc1cc(OC[C@H]([NH3+])C#N)ccc1Cl ZINC000019666031 178212029 /nfs/dbraw/zinc/21/20/29/178212029.db2.gz TZLXWMPVQYOANJ-MRVPVSSYSA-N 1 2 210.664 1.878 10 30 BDEELO Cc1cc(N2CCC[C@@H](O)C2)c(C#N)c(C)[nH+]1 ZINC000156538091 345175022 /nfs/dbraw/zinc/17/50/22/345175022.db2.gz VMYJFAPAKKJYTO-LLVKDONJSA-N 1 2 231.299 1.531 10 30 BDEELO C=C(Cl)C[N@H+]1CCC[C@](F)(CO)C1 ZINC000306257921 345139536 /nfs/dbraw/zinc/13/95/36/345139536.db2.gz ZDRKKTPDEMJORN-SECBINFHSA-N 1 2 207.676 1.535 10 30 BDEELO C=C(Cl)C[N@@H+]1CCC[C@](F)(CO)C1 ZINC000306257921 345139538 /nfs/dbraw/zinc/13/95/38/345139538.db2.gz ZDRKKTPDEMJORN-SECBINFHSA-N 1 2 207.676 1.535 10 30 BDEELO N/C(C[N@@H+]1CCC[C@H](C(F)(F)F)C1)=N\O ZINC000082237848 345906090 /nfs/dbraw/zinc/90/60/90/345906090.db2.gz QBKRYZHYODMWOS-LURJTMIESA-N 1 2 225.214 1.007 10 30 BDEELO N/C(C[N@H+]1CCC[C@H](C(F)(F)F)C1)=N\O ZINC000082237848 345906095 /nfs/dbraw/zinc/90/60/95/345906095.db2.gz QBKRYZHYODMWOS-LURJTMIESA-N 1 2 225.214 1.007 10 30 BDEELO CC(C)n1cc(C[NH2+][C@H]2CCC[C@H]2C#N)nn1 ZINC000310185434 347241344 /nfs/dbraw/zinc/24/13/44/347241344.db2.gz YIRZTRFGXAUJQE-JQWIXIFHSA-N 1 2 233.319 1.641 10 30 BDEELO CCc1nnc(C[N@@H+]2CCC[C@H](CC#N)C2)n1C ZINC000595616742 348288802 /nfs/dbraw/zinc/28/88/02/348288802.db2.gz XDCFLUMHGUMSLS-LLVKDONJSA-N 1 2 247.346 1.503 10 30 BDEELO CCc1nnc(C[N@H+]2CCC[C@H](CC#N)C2)n1C ZINC000595616742 348288804 /nfs/dbraw/zinc/28/88/04/348288804.db2.gz XDCFLUMHGUMSLS-LLVKDONJSA-N 1 2 247.346 1.503 10 30 BDEELO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1cnc2n1CCC2 ZINC000597082804 348658590 /nfs/dbraw/zinc/65/85/90/348658590.db2.gz LFJDTGABKUNTKV-PWSUYJOCSA-N 1 2 230.315 1.611 10 30 BDEELO N#C[C@H]1CCC[C@@H]1NCc1c[nH+]c2n1CCC2 ZINC000597082804 348658594 /nfs/dbraw/zinc/65/85/94/348658594.db2.gz LFJDTGABKUNTKV-PWSUYJOCSA-N 1 2 230.315 1.611 10 30 BDEELO Cc1nc2ccccc2n1C[C@](C)([NH3+])C#N ZINC000045183546 180102841 /nfs/dbraw/zinc/10/28/41/180102841.db2.gz RZQIKIBWNYUYEI-GFCCVEGCSA-N 1 2 214.272 1.586 10 30 BDEELO C=C(CC)C[N@@H+]1CC[S@](=O)C[C@@H]1C ZINC000306676327 350828637 /nfs/dbraw/zinc/82/86/37/350828637.db2.gz VWDSNUWPXFZFDJ-GWCFXTLKSA-N 1 2 201.335 1.405 10 30 BDEELO C=C(CC)C[N@H+]1CC[S@](=O)C[C@@H]1C ZINC000306676327 350828639 /nfs/dbraw/zinc/82/86/39/350828639.db2.gz VWDSNUWPXFZFDJ-GWCFXTLKSA-N 1 2 201.335 1.405 10 30 BDEELO COC(=O)N1CC[NH2+][C@H](c2ccc(C#N)cc2)C1 ZINC000616632962 351113849 /nfs/dbraw/zinc/11/38/49/351113849.db2.gz ZWHSUVSECSUDHC-LBPRGKRZSA-N 1 2 245.282 1.271 10 30 BDEELO C=C[C@@H](C)Nc1ncnc2c1C[N@H+](C)CC2 ZINC000336781586 353670954 /nfs/dbraw/zinc/67/09/54/353670954.db2.gz VBOYXJYCYYXNFJ-SECBINFHSA-N 1 2 218.304 1.451 10 30 BDEELO C=C[C@@H](C)Nc1ncnc2c1C[N@@H+](C)CC2 ZINC000336781586 353670959 /nfs/dbraw/zinc/67/09/59/353670959.db2.gz VBOYXJYCYYXNFJ-SECBINFHSA-N 1 2 218.304 1.451 10 30 BDEELO N#CC1([NH+]2CCCC2)CCC2(CC1)OCCO2 ZINC000031819586 181029281 /nfs/dbraw/zinc/02/92/81/181029281.db2.gz PBAVRHZEIQSWLN-UHFFFAOYSA-N 1 2 236.315 1.662 10 30 BDEELO N#C[C@@H]([NH3+])CCOc1ccc([N+](=O)[O-])c(F)c1 ZINC000062449859 181055735 /nfs/dbraw/zinc/05/57/35/181055735.db2.gz AVAHOTKGEGKHHI-ZETCQYMHSA-N 1 2 239.206 1.354 10 30 BDEELO N#C[C@H]([NH3+])COc1ccccc1Br ZINC000019665760 181064845 /nfs/dbraw/zinc/06/48/45/181064845.db2.gz FVJIUYCUXRTAPB-ZETCQYMHSA-N 1 2 241.088 1.679 10 30 BDEELO N#Cc1cc(N)cnc1NCCCn1cc[nH+]c1 ZINC000037758923 181088998 /nfs/dbraw/zinc/08/89/98/181088998.db2.gz FXROSUKPDSLSBH-UHFFFAOYSA-N 1 2 242.286 1.234 10 30 BDEELO N#Cc1ncccc1C[NH2+]Cc1ccccn1 ZINC000061657095 181170723 /nfs/dbraw/zinc/17/07/23/181170723.db2.gz DNYBFTASZBCBGU-UHFFFAOYSA-N 1 2 224.267 1.638 10 30 BDEELO N[NH+]=C(N)c1cccc(C(F)(F)F)c1F ZINC000075851339 181183506 /nfs/dbraw/zinc/18/35/06/181183506.db2.gz JYXWDPIVDTVSQD-UHFFFAOYSA-N 1 2 221.157 1.424 10 30 BDEELO CC(C)(C)n1cc(C[NH2+][C@H]2CCC[C@H]2C#N)nn1 ZINC000232511600 357662980 /nfs/dbraw/zinc/66/29/80/357662980.db2.gz FDNKMYVMPRVPDQ-JQWIXIFHSA-N 1 2 247.346 1.815 10 30 BDEELO N/C(NCc1cc(Cl)sc1Cl)=[NH+]/O ZINC000306239830 359408273 /nfs/dbraw/zinc/40/82/73/359408273.db2.gz QKVCPBQJYSXXCE-UHFFFAOYSA-N 1 2 240.115 1.848 10 30 BDEELO C=C[C@@H](C)[NH2+]N1CCSCC[C@H]1C ZINC000306583183 360482319 /nfs/dbraw/zinc/48/23/19/360482319.db2.gz CYKYCUAOBUQIQA-NXEZZACHSA-N 1 2 200.351 1.893 10 30 BDEELO O=C[C@@H]1CCCC[N@@H+]1Cc1ccccn1 ZINC000054237897 369061546 /nfs/dbraw/zinc/06/15/46/369061546.db2.gz WIUYOVQCLSVGBB-LBPRGKRZSA-N 1 2 204.273 1.635 10 30 BDEELO O=C[C@@H]1CCCC[N@H+]1Cc1ccccn1 ZINC000054237897 369061554 /nfs/dbraw/zinc/06/15/54/369061554.db2.gz WIUYOVQCLSVGBB-LBPRGKRZSA-N 1 2 204.273 1.635 10 30 BDEELO C[C@H]([NH2+][C@H]1CCCC[C@@H]1C#N)c1nncn1C ZINC000054828883 369101299 /nfs/dbraw/zinc/10/12/99/369101299.db2.gz DGWCTXXNWGJHRI-AXFHLTTASA-N 1 2 233.319 1.548 10 30 BDEELO N#C[C@@H]1C[NH2+]CCN1CC=C(Cl)Cl ZINC000403407258 371995410 /nfs/dbraw/zinc/99/54/10/371995410.db2.gz JVDKASGDABHAGM-SSDOTTSWSA-N 1 2 220.103 1.103 10 30 BDEELO CCCNC(=O)[C@@H](C)[N@H+](CCC#N)CC(C)C ZINC000049800873 169240905 /nfs/dbraw/zinc/24/09/05/169240905.db2.gz UUAXRNUIMFMTBC-GFCCVEGCSA-N 1 2 239.363 1.773 10 30 BDEELO CCCNC(=O)[C@@H](C)[N@@H+](CCC#N)CC(C)C ZINC000049800873 169240907 /nfs/dbraw/zinc/24/09/07/169240907.db2.gz UUAXRNUIMFMTBC-GFCCVEGCSA-N 1 2 239.363 1.773 10 30 BDEELO CCC1(O)CN(c2cc(C)[nH+]c(C)c2C#N)C1 ZINC000157620061 384229450 /nfs/dbraw/zinc/22/94/50/384229450.db2.gz XGNSWHIIGPVYFU-UHFFFAOYSA-N 1 2 231.299 1.531 10 30 BDEELO Cc1ccc(C#N)c(N2CCn3cc[nH+]c3C2)n1 ZINC000062255512 385110783 /nfs/dbraw/zinc/11/07/83/385110783.db2.gz WEHJLWMFVWGJEX-UHFFFAOYSA-N 1 2 239.282 1.478 10 30 BDEELO Cc1cc(C)nc(SC[C@H]([NH3+])C#N)n1 ZINC000051608140 385859978 /nfs/dbraw/zinc/85/99/78/385859978.db2.gz LXMNEOWLQMTACG-MRVPVSSYSA-N 1 2 208.290 1.036 10 30 BDEELO Cn1cc[nH+]c1CN[C@H]1CCC[C@@H]1C#N ZINC000061892575 386553337 /nfs/dbraw/zinc/55/33/37/386553337.db2.gz QKSNWHAJJPQXBP-ZJUUUORDSA-N 1 2 204.277 1.202 10 30 BDEELO Cn1ccnc1C[NH2+][C@H]1CCC[C@@H]1C#N ZINC000061892575 386553342 /nfs/dbraw/zinc/55/33/42/386553342.db2.gz QKSNWHAJJPQXBP-ZJUUUORDSA-N 1 2 204.277 1.202 10 30 BDEELO Cn1nccc1C[NH2+][C@@H]1CCC[C@H]1C#N ZINC000061892032 386553483 /nfs/dbraw/zinc/55/34/83/386553483.db2.gz FIIWKQNVNXEZPP-GXSJLCMTSA-N 1 2 204.277 1.202 10 30 BDEELO C[C@H]1CCCN(c2cc[nH+]c(/C(N)=N/O)c2)C1 ZINC000061813578 132387275 /nfs/dbraw/zinc/38/72/75/132387275.db2.gz XJOFNNCWMICTAT-VIFPVBQESA-N 1 2 234.303 1.412 10 30 BDEELO Cc1cc(N(C)CC(C)(C)O)c(C#N)c(C)[nH+]1 ZINC000157459046 133486830 /nfs/dbraw/zinc/48/68/30/133486830.db2.gz BYTLZTHZIFXSOZ-UHFFFAOYSA-N 1 2 233.315 1.777 10 30 BDEELO C[C@H](C#N)[N@@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000088022533 133544793 /nfs/dbraw/zinc/54/47/93/133544793.db2.gz GDDQZUIKCUXMHE-IJLUTSLNSA-N 1 2 208.305 1.525 10 30 BDEELO C[C@H](C#N)[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000088022533 133544794 /nfs/dbraw/zinc/54/47/94/133544794.db2.gz GDDQZUIKCUXMHE-IJLUTSLNSA-N 1 2 208.305 1.525 10 30 BDEELO C=C(C)C[N@@H+](C)Cc1nnc(C)n1CC ZINC000181291961 134335126 /nfs/dbraw/zinc/33/51/26/134335126.db2.gz HFOCTNMUTIZBGC-UHFFFAOYSA-N 1 2 208.309 1.614 10 30 BDEELO C=C(C)C[N@H+](C)Cc1nnc(C)n1CC ZINC000181291961 134335127 /nfs/dbraw/zinc/33/51/27/134335127.db2.gz HFOCTNMUTIZBGC-UHFFFAOYSA-N 1 2 208.309 1.614 10 30 BDEELO CCn1c(C)nnc1C[NH+]1CCC(C#N)CC1 ZINC000408096457 134391828 /nfs/dbraw/zinc/39/18/28/134391828.db2.gz CHAOJYFSJQMTOJ-UHFFFAOYSA-N 1 2 233.319 1.342 10 30 BDEELO C[C@H](C(=O)OC(C)(C)C)[N@H+](C)CCCC#N ZINC000081566659 135387570 /nfs/dbraw/zinc/38/75/70/135387570.db2.gz UKMPLAVUOGSAFQ-SNVBAGLBSA-N 1 2 226.320 1.952 10 30 BDEELO C[C@H](C(=O)OC(C)(C)C)[N@@H+](C)CCCC#N ZINC000081566659 135387571 /nfs/dbraw/zinc/38/75/71/135387571.db2.gz UKMPLAVUOGSAFQ-SNVBAGLBSA-N 1 2 226.320 1.952 10 30 BDEELO OC1(C2CC2)C[NH+](CC#Cc2ccccc2)C1 ZINC000089679076 135539442 /nfs/dbraw/zinc/53/94/42/135539442.db2.gz VAKKXLAZFMWXGG-UHFFFAOYSA-N 1 2 227.307 1.495 10 30 BDEELO CC(C)C[NH2+][C@]1(C#N)CCN(C2CC2)C1 ZINC000061990926 167015086 /nfs/dbraw/zinc/01/50/86/167015086.db2.gz XMAKNVXYPQWXBY-LBPRGKRZSA-N 1 2 207.321 1.362 10 30 BDEELO CCOC(=O)[C@@H]1CCC[N@@H+]1CCCC#N ZINC000004958310 170258388 /nfs/dbraw/zinc/25/83/88/170258388.db2.gz NOJRFQWTPGTIAG-JTQLQIEISA-N 1 2 210.277 1.318 10 30 BDEELO CCOC(=O)[C@@H]1CCC[N@H+]1CCCC#N ZINC000004958310 170258389 /nfs/dbraw/zinc/25/83/89/170258389.db2.gz NOJRFQWTPGTIAG-JTQLQIEISA-N 1 2 210.277 1.318 10 30 BDEELO CCOc1cccc(OCC[C@@H]([NH3+])C#N)c1 ZINC000019666627 170583920 /nfs/dbraw/zinc/58/39/20/170583920.db2.gz AFLPNBLZNJHCBI-SNVBAGLBSA-N 1 2 220.272 1.705 10 30 BDEELO CN(C[C@](C)([NH3+])C#N)c1cccc(F)c1 ZINC000050007284 172837063 /nfs/dbraw/zinc/83/70/63/172837063.db2.gz FKFNBAMSOJUPLU-LLVKDONJSA-N 1 2 207.252 1.503 10 30 BDEELO COCCN(CCC#N)c1cc[nH+]cc1 ZINC000070846403 174289380 /nfs/dbraw/zinc/28/93/80/174289380.db2.gz SJGLPKJJVIGGOO-UHFFFAOYSA-N 1 2 205.261 1.448 10 30 BDEELO COCCN(c1ccc(/C(N)=[NH+]/O)cc1)C1CC1 ZINC000042518377 174302981 /nfs/dbraw/zinc/30/29/81/174302981.db2.gz BYQLKHBJEZOUSW-UHFFFAOYSA-N 1 2 249.314 1.396 10 30 BDEELO C[C@@H]1CCCN(c2cc[nH+]c(/C(N)=N/O)c2)CC1 ZINC000104350451 176102793 /nfs/dbraw/zinc/10/27/93/176102793.db2.gz PVYRYSYBMWHWBZ-SNVBAGLBSA-N 1 2 248.330 1.803 10 30 BDEELO C[C@@H]1C[N@H+](Cc2cccnc2C#N)CCCO1 ZINC000061918430 176307230 /nfs/dbraw/zinc/30/72/30/176307230.db2.gz BIYUENMRIYHEOK-LLVKDONJSA-N 1 2 231.299 1.564 10 30 BDEELO C[C@@H]1C[N@@H+](Cc2cccnc2C#N)CCCO1 ZINC000061918430 176307231 /nfs/dbraw/zinc/30/72/31/176307231.db2.gz BIYUENMRIYHEOK-LLVKDONJSA-N 1 2 231.299 1.564 10 30 BDEELO C=C[C@]1(C)CC[C@H]2[C@@H](C)C(=O)NC(=[NH2+])N21 ZINC000014855779 571726047 /nfs/dbraw/zinc/72/60/47/571726047.db2.gz JICZMZVYTMAXGX-VHSKPIJISA-N 1 2 207.277 1.096 10 30 endogenous,in-man BDEELO CCc1ccc(CSC[C@H]([NH3+])C#N)o1 ZINC000757167781 582548617 /nfs/dbraw/zinc/54/86/17/582548617.db2.gz XVVPIIFDARHSIZ-MRVPVSSYSA-N 1 2 210.302 1.926 10 30 BDEELO C[C@H]([NH2+]CC#Cc1ccccc1)c1cn(C)nn1 ZINC000720601073 712857555 /nfs/dbraw/zinc/85/75/55/712857555.db2.gz GXLVDHFXOSCLQX-LBPRGKRZSA-N 1 2 240.310 1.517 10 30 BDEELO C#C[C@@H](CC)[NH2+]Cc1csc(COC)n1 ZINC000380347689 712891759 /nfs/dbraw/zinc/89/17/59/712891759.db2.gz ULADUTPSZJTGMG-VIFPVBQESA-N 1 2 224.329 1.791 10 30 BDEELO C=C(C)C[NH2+]CC(F)(F)C(=O)OCC ZINC000685956888 538901767 /nfs/dbraw/zinc/90/17/67/538901767.db2.gz IUBJQLHEURUTEX-UHFFFAOYSA-N 1 2 207.220 1.351 10 30 BDEELO C[C@H](c1ccc(C#N)c(F)c1)n1c[nH+]cc1CO ZINC000146353996 342768264 /nfs/dbraw/zinc/76/82/64/342768264.db2.gz BOJUFUGDSVOFOY-SECBINFHSA-N 1 2 245.257 1.995 10 30 BDEELO Cn1ccnc1C[NH2+][C@@H]1CCCC[C@H]1C#N ZINC000070853312 343514756 /nfs/dbraw/zinc/51/47/56/343514756.db2.gz AIRDFUZDSKQRIO-WDEREUQCSA-N 1 2 218.304 1.592 10 30 BDEELO Cn1cc[nH+]c1CN[C@@H]1CCCC[C@H]1C#N ZINC000070853312 343514758 /nfs/dbraw/zinc/51/47/58/343514758.db2.gz AIRDFUZDSKQRIO-WDEREUQCSA-N 1 2 218.304 1.592 10 30 BDEELO N[NH+]=C1NC=C(c2ccccc2)CS1 ZINC000072417648 343958904 /nfs/dbraw/zinc/95/89/04/343958904.db2.gz GLFQDLJOJQTEJX-UHFFFAOYSA-N 1 2 205.286 1.594 10 30 BDEELO Cc1ccccc1N(C)C[C@](C)([NH3+])C#N ZINC000049989325 179294826 /nfs/dbraw/zinc/29/48/26/179294826.db2.gz XICLFSRJBMFJCK-GFCCVEGCSA-N 1 2 203.289 1.672 10 30 BDEELO CC#CCN1CC[NH+](Cc2cnc(C)s2)CC1 ZINC000119126931 348199664 /nfs/dbraw/zinc/19/96/64/348199664.db2.gz RQQYOVGINVCBAV-UHFFFAOYSA-N 1 2 249.383 1.592 10 30 BDEELO CC#CC[NH+]1CCN(Cc2cnc(C)s2)CC1 ZINC000119126931 348199669 /nfs/dbraw/zinc/19/96/69/348199669.db2.gz RQQYOVGINVCBAV-UHFFFAOYSA-N 1 2 249.383 1.592 10 30 BDEELO Cc1nccnc1C[NH2+][C@H]1CCCC[C@H]1C#N ZINC000598672517 349019674 /nfs/dbraw/zinc/01/96/74/349019674.db2.gz ABBGURMMRFLMRA-RYUDHWBXSA-N 1 2 230.315 1.957 10 30 BDEELO Cc1csc(SCC[C@H]([NH3+])C#N)n1 ZINC000062455778 179792194 /nfs/dbraw/zinc/79/21/94/179792194.db2.gz LZRQWTQUQPCJSI-ZETCQYMHSA-N 1 2 213.331 1.785 10 30 BDEELO Cc1nc2ccccc2n1C[C@@](C)([NH3+])C#N ZINC000045183548 180103026 /nfs/dbraw/zinc/10/30/26/180103026.db2.gz RZQIKIBWNYUYEI-LBPRGKRZSA-N 1 2 214.272 1.586 10 30 BDEELO Cc1nc2ccccc2n1C[C@H]([NH3+])C#N ZINC000045321308 180104742 /nfs/dbraw/zinc/10/47/42/180104742.db2.gz SKQXYBOZBARCMK-SECBINFHSA-N 1 2 200.245 1.196 10 30 BDEELO C=C(CC)C[N@@H+]1CC[S@@](=O)C[C@@H]1C ZINC000306676328 350828597 /nfs/dbraw/zinc/82/85/97/350828597.db2.gz VWDSNUWPXFZFDJ-GXFFZTMASA-N 1 2 201.335 1.405 10 30 BDEELO C=C(CC)C[N@H+]1CC[S@@](=O)C[C@@H]1C ZINC000306676328 350828599 /nfs/dbraw/zinc/82/85/99/350828599.db2.gz VWDSNUWPXFZFDJ-GXFFZTMASA-N 1 2 201.335 1.405 10 30 BDEELO Cc1ncc(C[NH2+][C@H]2CCC[C@H]2C#N)o1 ZINC000397880670 350985914 /nfs/dbraw/zinc/98/59/14/350985914.db2.gz AMLFEOVCZIUXCR-ONGXEEELSA-N 1 2 205.261 1.765 10 30 BDEELO COc1ccc(N)cc1C[N@H+](C)C[C@H](C)C#N ZINC000042454816 188293895 /nfs/dbraw/zinc/29/38/95/188293895.db2.gz ABBFSYNFKHMWCC-SNVBAGLBSA-N 1 2 233.315 1.869 10 30 BDEELO COc1ccc(N)cc1C[N@@H+](C)C[C@H](C)C#N ZINC000042454816 188293897 /nfs/dbraw/zinc/29/38/97/188293897.db2.gz ABBFSYNFKHMWCC-SNVBAGLBSA-N 1 2 233.315 1.869 10 30 BDEELO CC(C)C[C@H](C)OCCC/C(N)=[NH+]/O ZINC000019489062 188349599 /nfs/dbraw/zinc/34/95/99/188349599.db2.gz BLXUGTUTDYHDIF-VIFPVBQESA-N 1 2 202.298 1.964 10 30 BDEELO N#C[C@@]1(N2CCCC2)CC[N@@H+](C2CC2)C1 ZINC000061992062 188360588 /nfs/dbraw/zinc/36/05/88/188360588.db2.gz XYQOVIZTCATCCM-LBPRGKRZSA-N 1 2 205.305 1.213 10 30 BDEELO N#C[C@@]1(N2CCCC2)CC[N@H+](C2CC2)C1 ZINC000061992062 188360590 /nfs/dbraw/zinc/36/05/90/188360590.db2.gz XYQOVIZTCATCCM-LBPRGKRZSA-N 1 2 205.305 1.213 10 30 BDEELO N#C[C@@H]([NH3+])COc1ccc2c(c1)CCCC2 ZINC000019665926 181056298 /nfs/dbraw/zinc/05/62/98/181056298.db2.gz QHEBRLIHGWOFHH-GFCCVEGCSA-N 1 2 216.284 1.795 10 30 BDEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1cnccn1 ZINC000061892653 181060096 /nfs/dbraw/zinc/06/00/96/181060096.db2.gz AHNVEVWWIMDPIG-ONGXEEELSA-N 1 2 202.261 1.258 10 30 BDEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1ccccn1 ZINC000054824194 181060149 /nfs/dbraw/zinc/06/01/49/181060149.db2.gz BRUSELONPXEMPI-JQWIXIFHSA-N 1 2 201.273 1.863 10 30 BDEELO N#C[C@@H]1CCC[C@H]1[NH2+]Cc1ccccn1 ZINC000054824193 181060966 /nfs/dbraw/zinc/06/09/66/181060966.db2.gz BRUSELONPXEMPI-CMPLNLGQSA-N 1 2 201.273 1.863 10 30 BDEELO C=C[C@H](C(=O)OC)[N@@H+]1CCS[C@@H](C)C1 ZINC000301046950 363380161 /nfs/dbraw/zinc/38/01/61/363380161.db2.gz PCIDOMRRZNQEJS-DTWKUNHWSA-N 1 2 215.318 1.151 10 30 BDEELO C=C[C@H](C(=O)OC)[N@H+]1CCS[C@@H](C)C1 ZINC000301046950 363380165 /nfs/dbraw/zinc/38/01/65/363380165.db2.gz PCIDOMRRZNQEJS-DTWKUNHWSA-N 1 2 215.318 1.151 10 30 BDEELO N/C(=N\O)c1cccc(Cn2cc[nH+]c2)c1 ZINC000019439962 181181301 /nfs/dbraw/zinc/18/13/01/181181301.db2.gz QHYDSMSNERGZFM-UHFFFAOYSA-N 1 2 216.244 1.026 10 30 BDEELO N/C(CCCOc1ccc2c(c1)OCO2)=[NH+]\O ZINC000019843667 181182909 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/nfs/dbraw/zinc/81/47/70/358814770.db2.gz TYVLYONZCCNRAD-DGCLKSJQSA-N 1 2 240.347 1.036 10 30 BDEELO C=C[C@H]([NH2+]C[C@@H]1C[C@@H](C)O[C@@H](C)C1)C(=O)OC ZINC000619704691 363722734 /nfs/dbraw/zinc/72/27/34/363722734.db2.gz XSTMMWBOMPBSOK-USZNOCQGSA-N 1 2 241.331 1.507 10 30 BDEELO C[N@@H+]1CCO[C@@H](c2ccc(C#N)cc2)C1 ZINC000106880741 369214933 /nfs/dbraw/zinc/21/49/33/369214933.db2.gz PENHGVIWSGDUHO-GFCCVEGCSA-N 1 2 202.257 1.561 10 30 BDEELO C[N@H+]1CCO[C@@H](c2ccc(C#N)cc2)C1 ZINC000106880741 369214936 /nfs/dbraw/zinc/21/49/36/369214936.db2.gz PENHGVIWSGDUHO-GFCCVEGCSA-N 1 2 202.257 1.561 10 30 BDEELO N#C[C@@H]1CCC[C@H]1[NH2+]Cc1ccns1 ZINC000404418055 369427769 /nfs/dbraw/zinc/42/77/69/369427769.db2.gz PTTADZTWCUPQQV-WCBMZHEXSA-N 1 2 207.302 1.925 10 30 BDEELO C[C@H]([NH2+][C@H]1CCCC[C@H]1C#N)c1nncn1C ZINC000251236229 369741001 /nfs/dbraw/zinc/74/10/01/369741001.db2.gz DGWCTXXNWGJHRI-DCAQKATOSA-N 1 2 233.319 1.548 10 30 BDEELO CC(C)[C@@H](CNC(=O)OC(C)(C)C)[C@H]([NH3+])C#N 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CCNC(=O)[C@@H](C)[NH2+][C@@H](CC#N)c1ccccc1 ZINC000055018013 170088505 /nfs/dbraw/zinc/08/85/05/170088505.db2.gz NFXBNKJNNWEXMF-YPMHNXCESA-N 1 2 245.326 1.756 10 30 BDEELO CN(C)C(=O)CC[NH2+][C@@H](CC#N)c1ccccc1 ZINC000055018686 172360385 /nfs/dbraw/zinc/36/03/85/172360385.db2.gz NPZYILNCJUBWKG-ZDUSSCGKSA-N 1 2 245.326 1.709 10 30 BDEELO CNC(=O)[C@@H]1CCCC[N@@H+]1[C@@H]1CCC[C@@H]1C#N ZINC000042422146 173297577 /nfs/dbraw/zinc/29/75/77/173297577.db2.gz BERIECQUSCDYMU-UTUOFQBUSA-N 1 2 235.331 1.279 10 30 BDEELO CNC(=O)[C@@H]1CCCC[N@H+]1[C@@H]1CCC[C@@H]1C#N ZINC000042422146 173297578 /nfs/dbraw/zinc/29/75/78/173297578.db2.gz BERIECQUSCDYMU-UTUOFQBUSA-N 1 2 235.331 1.279 10 30 BDEELO COc1ccccc1OCC[C@H]([NH3+])C#N ZINC000019666552 175341712 /nfs/dbraw/zinc/34/17/12/175341712.db2.gz YZLRXWGOTDVNMW-VIFPVBQESA-N 1 2 206.245 1.315 10 30 BDEELO C[C@H](C#N)N1CC[NH+](Cc2ccco2)CC1 ZINC000049817314 176554521 /nfs/dbraw/zinc/55/45/21/176554521.db2.gz JOOQNTBVLLZFKM-LLVKDONJSA-N 1 2 219.288 1.309 10 30 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C=CC[NH+](CC=C)Cc1c(C)nn(C)c1OC ZINC000158135241 166334188 /nfs/dbraw/zinc/33/41/88/166334188.db2.gz NFZPXQRHPKMBNH-UHFFFAOYSA-N 1 2 235.331 1.911 10 30 BDEELO Cc1cc(C)c(CNC(=O)CS)c[nH+]1 ZINC000307466995 352616167 /nfs/dbraw/zinc/61/61/67/352616167.db2.gz KMHLGBOZJVZPMA-UHFFFAOYSA-N 1 2 210.302 1.244 10 30 BDEELO CC(=O)Nc1ccc(-n2cc[nH+]c2)c(C#N)c1 ZINC000058824022 188302631 /nfs/dbraw/zinc/30/26/31/188302631.db2.gz NIADPFAMTYUPDU-UHFFFAOYSA-N 1 2 226.239 1.702 10 30 BDEELO Cc1cnc(SCC[C@H]([NH3+])C#N)nc1 ZINC000062457722 188303734 /nfs/dbraw/zinc/30/37/34/188303734.db2.gz BCPBZLDDBAXAKY-QMMMGPOBSA-N 1 2 208.290 1.118 10 30 BDEELO CC(C)[N@@H+]1CC[C@@](C#N)(NC2CCCC2)C1 ZINC000095499521 188320723 /nfs/dbraw/zinc/32/07/23/188320723.db2.gz KWTHOFOUOYSCJN-ZDUSSCGKSA-N 1 2 221.348 1.895 10 30 BDEELO CC(C)[N@H+]1CC[C@@](C#N)(NC2CCCC2)C1 ZINC000095499521 188320724 /nfs/dbraw/zinc/32/07/24/188320724.db2.gz KWTHOFOUOYSCJN-ZDUSSCGKSA-N 1 2 221.348 1.895 10 30 BDEELO N#C[C@@H]([NH3+])CCn1ncc2ccccc21 ZINC000062440821 181055937 /nfs/dbraw/zinc/05/59/37/181055937.db2.gz HXQXJQLUIXZDDH-JTQLQIEISA-N 1 2 200.245 1.277 10 30 BDEELO N#C[C@@H]([NH3+])CSc1cc(F)ccc1F ZINC000045365868 181056713 /nfs/dbraw/zinc/05/67/13/181056713.db2.gz MMOSZNFSUWHWLC-SSDOTTSWSA-N 1 2 214.240 1.908 10 30 BDEELO C=C[C@@H](C(=O)OC)[N@@H+]1CCS[C@@H](C)C1 ZINC000301046951 363381293 /nfs/dbraw/zinc/38/12/93/363381293.db2.gz PCIDOMRRZNQEJS-IUCAKERBSA-N 1 2 215.318 1.151 10 30 BDEELO C=C[C@@H](C(=O)OC)[N@H+]1CCS[C@@H](C)C1 ZINC000301046951 363381298 /nfs/dbraw/zinc/38/12/98/363381298.db2.gz PCIDOMRRZNQEJS-IUCAKERBSA-N 1 2 215.318 1.151 10 30 BDEELO N#Cc1cnc(Nc2cc[nH+]c(N)n2)s1 ZINC000028570675 181163935 /nfs/dbraw/zinc/16/39/35/181163935.db2.gz UDEOWBLYNNRBDI-UHFFFAOYSA-N 1 2 218.245 1.131 10 30 BDEELO N/C(CCCOc1ccc(F)cc1F)=[NH+]\O ZINC000019488238 181182567 /nfs/dbraw/zinc/18/25/67/181182567.db2.gz WAMRKPMJSDHPDY-UHFFFAOYSA-N 1 2 230.214 1.870 10 30 BDEELO N#Cc1cnccc1N1CCn2cc[nH+]c2C1 ZINC000399510634 356963761 /nfs/dbraw/zinc/96/37/61/356963761.db2.gz MZSAXCUREZKODS-UHFFFAOYSA-N 1 2 225.255 1.170 10 30 BDEELO CCC[N@H+](CC)C[C@@]1(C#N)C[C@H]1S(C)(=O)=O ZINC000685948411 538890889 /nfs/dbraw/zinc/89/08/89/538890889.db2.gz MWKZAYXKIXRCNG-MNOVXSKESA-N 1 2 244.360 1.045 10 30 BDEELO CCC[N@@H+](CC)C[C@@]1(C#N)C[C@H]1S(C)(=O)=O ZINC000685948411 538890891 /nfs/dbraw/zinc/89/08/91/538890891.db2.gz MWKZAYXKIXRCNG-MNOVXSKESA-N 1 2 244.360 1.045 10 30 BDEELO C=C(Br)C[NH2+]c1cccc(=O)n1C ZINC000306196721 359025079 /nfs/dbraw/zinc/02/50/79/359025079.db2.gz WHXHQHHMRTVTSS-UHFFFAOYSA-N 1 2 243.104 1.706 10 30 BDEELO Cc1csc(C[C@]2(C#N)CCC[NH2+]2)n1 ZINC000306177740 358987817 /nfs/dbraw/zinc/98/78/17/358987817.db2.gz GNTGCIJBBWSBQB-JTQLQIEISA-N 1 2 207.302 1.640 10 30 BDEELO N#C[C@@H]1CCC[C@H]1[NH2+]Cc1cc(C(N)=O)cs1 ZINC000093688041 360271815 /nfs/dbraw/zinc/27/18/15/360271815.db2.gz USCVVYPLUXCAOL-GZMMTYOYSA-N 1 2 249.339 1.629 10 30 BDEELO C[C@H](CCC#N)N1CCn2cc[nH+]c2C1 ZINC000566300895 326030537 /nfs/dbraw/zinc/03/05/37/326030537.db2.gz JGONOQZCPXPPMM-SNVBAGLBSA-N 1 2 204.277 1.391 10 30 BDEELO Cc1cc(N2CCC[C@H](CO)C2)c(C#N)c(C)[nH+]1 ZINC000156538398 371442603 /nfs/dbraw/zinc/44/26/03/371442603.db2.gz ORXXRRSUMASGBD-LBPRGKRZSA-N 1 2 245.326 1.779 10 30 BDEELO N#C[C@@]([NH3+])(Cn1cc(Cl)cn1)C1CC1 ZINC000068904314 373087440 /nfs/dbraw/zinc/08/74/40/373087440.db2.gz JXYOVGMARUVCIA-SECBINFHSA-N 1 2 210.668 1.168 10 30 BDEELO Oc1ccccc1/C=[NH+]\CCn1cccn1 ZINC000096908572 183299857 /nfs/dbraw/zinc/29/98/57/183299857.db2.gz QUTBAGWCLPXSEK-RAXLEYEMSA-N 1 2 215.256 1.708 10 30 BDEELO CCC[C@@H](C)NC(=O)[C@@H](C)[N@H+](C)C[C@@H](C)C#N ZINC000042324318 169368112 /nfs/dbraw/zinc/36/81/12/169368112.db2.gz GYKKULNYMCGZGC-QJPTWQEYSA-N 1 2 239.363 1.771 10 30 BDEELO CCC[C@@H](C)NC(=O)[C@@H](C)[N@@H+](C)C[C@@H](C)C#N ZINC000042324318 169368113 /nfs/dbraw/zinc/36/81/13/169368113.db2.gz GYKKULNYMCGZGC-QJPTWQEYSA-N 1 2 239.363 1.771 10 30 BDEELO C=CC(=O)ONC(=[NH2+])c1cccc(Cl)c1 ZINC000068593549 384001991 /nfs/dbraw/zinc/00/19/91/384001991.db2.gz WCQHXDQWMWJVFE-UHFFFAOYSA-N 1 2 224.647 1.690 10 30 BDEELO Cc1cnc(C[NH2+][C@H]2CCC[C@@H]2C#N)cn1 ZINC000061321031 386461342 /nfs/dbraw/zinc/46/13/42/386461342.db2.gz YNAFHXZYEUVVRS-PWSUYJOCSA-N 1 2 216.288 1.567 10 30 BDEELO Cc1cnn(CCNc2cc(C)[nH+]cc2C#N)c1 ZINC000399634884 387058747 /nfs/dbraw/zinc/05/87/47/387058747.db2.gz HVDVULDOCNIDCN-UHFFFAOYSA-N 1 2 241.298 1.301 10 30 BDEELO CC#CC[N@@H+]1C[C@@H](OC)C[C@@H]1c1nc(C)no1 ZINC000189322438 387281361 /nfs/dbraw/zinc/28/13/61/387281361.db2.gz XCRCQXCYWFDKDO-WDEREUQCSA-N 1 2 235.287 1.163 10 30 BDEELO CC#CC[N@H+]1C[C@@H](OC)C[C@@H]1c1nc(C)no1 ZINC000189322438 387281366 /nfs/dbraw/zinc/28/13/66/387281366.db2.gz XCRCQXCYWFDKDO-WDEREUQCSA-N 1 2 235.287 1.163 10 30 BDEELO CNC(=[NH+]N)c1cc2cscc2s1 ZINC000575527823 387547512 /nfs/dbraw/zinc/54/75/12/387547512.db2.gz DRWWRYNKMPQWAP-UHFFFAOYSA-N 1 2 211.315 1.803 10 30 BDEELO Cc1cc(N2CC[C@H](O)[C@@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000229379001 388391312 /nfs/dbraw/zinc/39/13/12/388391312.db2.gz NMRMZFDRIYNOTG-XPTSAGLGSA-N 1 2 245.326 1.777 10 30 BDEELO Cc1cncc(C[N@@H+]2CCCC[C@H]2/C(N)=N/O)c1 ZINC000227304161 134377663 /nfs/dbraw/zinc/37/76/63/134377663.db2.gz PVEUSFPTTCMTFN-LBPRGKRZSA-N 1 2 248.330 1.491 10 30 BDEELO Cc1cncc(C[N@H+]2CCCC[C@H]2/C(N)=N/O)c1 ZINC000227304161 134377664 /nfs/dbraw/zinc/37/76/64/134377664.db2.gz PVEUSFPTTCMTFN-LBPRGKRZSA-N 1 2 248.330 1.491 10 30 BDEELO C#C[C@@H]1c2cc(O)c(OC)cc2CC[N@H+]1C ZINC000045350516 166214178 /nfs/dbraw/zinc/21/41/78/166214178.db2.gz JQQBLCREULHWLC-LLVKDONJSA-N 1 2 217.268 1.563 10 30 BDEELO C#C[C@@H]1c2cc(O)c(OC)cc2CC[N@@H+]1C ZINC000045350516 166214179 /nfs/dbraw/zinc/21/41/79/166214179.db2.gz JQQBLCREULHWLC-LLVKDONJSA-N 1 2 217.268 1.563 10 30 BDEELO CN1CC[C@](C#N)([NH2+]C2CCCCCC2)C1 ZINC000061991101 173163181 /nfs/dbraw/zinc/16/31/81/173163181.db2.gz GAINXPNCNDQFQT-CYBMUJFWSA-N 1 2 221.348 1.897 10 30 BDEELO COc1cccc(OCC[C@H]([NH3+])C#N)c1OC ZINC000019666736 175283392 /nfs/dbraw/zinc/28/33/92/175283392.db2.gz MNXIJKQGRRZJSE-VIFPVBQESA-N 1 2 236.271 1.324 10 30 BDEELO COc1ccccc1OCCCC/C(N)=[NH+]/O ZINC000049580349 175340325 /nfs/dbraw/zinc/34/03/25/175340325.db2.gz ASZCANNYHBJPKS-UHFFFAOYSA-N 1 2 238.287 1.991 10 30 BDEELO C[C@@H]1CC(C)(C)C[C@@](C#N)([NH2+]CCO)C1 ZINC000053707902 176052405 /nfs/dbraw/zinc/05/24/05/176052405.db2.gz FDBUGTNOBJXZCV-PWSUYJOCSA-N 1 2 210.321 1.677 10 30 BDEELO Cc1[nH+]c[nH]c1CN=Nc1ccc(Cl)nn1 ZINC000095932833 177527647 /nfs/dbraw/zinc/52/76/47/177527647.db2.gz CQQUBSLJCRPTDJ-PQMHYQBVSA-N 1 2 236.666 1.608 10 30 BDEELO C=CCCCC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000175261390 534658765 /nfs/dbraw/zinc/65/87/65/534658765.db2.gz VNUCLUXKXLQHGI-LBPRGKRZSA-N 1 2 240.347 1.180 10 30 BDEELO C=CCNc1nc[nH+]c(N2CCC(C)CC2)c1N ZINC000040708864 534866390 /nfs/dbraw/zinc/86/63/90/534866390.db2.gz CFHILYDJRQMZNO-UHFFFAOYSA-N 1 2 247.346 1.893 10 30 BDEELO Cn1c[nH+]cc1C#CC(=O)OC(C)(C)C ZINC000685953258 538897627 /nfs/dbraw/zinc/89/76/27/538897627.db2.gz KCUJCHCVTQIDCL-UHFFFAOYSA-N 1 2 206.245 1.113 10 30 BDEELO C#C[C@H]([NH2+]C)c1occc1Br ZINC000575508894 398138249 /nfs/dbraw/zinc/13/82/49/398138249.db2.gz UHJPHYGMIJSHAM-ZETCQYMHSA-N 1 2 214.062 1.936 10 30 BDEELO Cc1cc(SCC[C@@H]([NH3+])C#N)n(C)n1 ZINC000062458373 178218596 /nfs/dbraw/zinc/21/85/96/178218596.db2.gz WXAWWEGNAZKKRX-MRVPVSSYSA-N 1 2 210.306 1.062 10 30 BDEELO CNC(=[NH+]N)c1ccc(Cl)cc1F ZINC000042035256 361926884 /nfs/dbraw/zinc/92/68/84/361926884.db2.gz IDBJNPLUIZGKTH-UHFFFAOYSA-N 1 2 201.632 1.319 10 30 BDEELO N#Cc1ccc(F)c(O)c1[C@@H]1CCC[NH2+]1 ZINC000308773726 342870764 /nfs/dbraw/zinc/87/07/64/342870764.db2.gz CYWVWFQISGCQID-VIFPVBQESA-N 1 2 206.220 1.827 10 30 BDEELO C=C(Cl)C[N@@H+]1CCC(F)(F)[C@@H](O)C1 ZINC000306645925 343870998 /nfs/dbraw/zinc/87/09/98/343870998.db2.gz BJPWAFVXHXTFLS-ZETCQYMHSA-N 1 2 211.639 1.441 10 30 BDEELO C=C(Cl)C[N@H+]1CCC(F)(F)[C@@H](O)C1 ZINC000306645925 343871000 /nfs/dbraw/zinc/87/10/00/343871000.db2.gz BJPWAFVXHXTFLS-ZETCQYMHSA-N 1 2 211.639 1.441 10 30 BDEELO Cc1ccc(C[NH2+]Cc2cccnc2C#N)cn1 ZINC000062053082 178615758 /nfs/dbraw/zinc/61/57/58/178615758.db2.gz OBDDUQWXQGAQSP-UHFFFAOYSA-N 1 2 238.294 1.947 10 30 BDEELO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1cnns1 ZINC000306629777 344318986 /nfs/dbraw/zinc/31/89/86/344318986.db2.gz DWLPVGYWNSBPEP-APPZFPTMSA-N 1 2 208.290 1.320 10 30 BDEELO Cc1nccc(C[NH2+][C@H]2CCCC[C@@H]2C#N)n1 ZINC000054825890 344472480 /nfs/dbraw/zinc/47/24/80/344472480.db2.gz WFUYTCCTRNFOBX-YPMHNXCESA-N 1 2 230.315 1.957 10 30 BDEELO Cc1cccc(OC[C@@](C)([NH3+])C#N)c1C ZINC000045210709 179171052 /nfs/dbraw/zinc/17/10/52/179171052.db2.gz UCNNDHUIZXDDNG-LBPRGKRZSA-N 1 2 204.273 1.923 10 30 BDEELO C=C(Cl)C[N@H+]1CCC[C@]1(C)C(=O)OC ZINC000186334954 347230981 /nfs/dbraw/zinc/23/09/81/347230981.db2.gz WNSRCSMQLIYWSW-SNVBAGLBSA-N 1 2 217.696 1.766 10 30 BDEELO C=C(Cl)C[N@@H+]1CCC[C@]1(C)C(=O)OC ZINC000186334954 347230987 /nfs/dbraw/zinc/23/09/87/347230987.db2.gz WNSRCSMQLIYWSW-SNVBAGLBSA-N 1 2 217.696 1.766 10 30 BDEELO C[NH+]1CCN(c2nc(C#N)ccc2Cl)CC1 ZINC000669381947 538000497 /nfs/dbraw/zinc/00/04/97/538000497.db2.gz BLCDMTDMFNFEGJ-UHFFFAOYSA-N 1 2 236.706 1.358 10 30 BDEELO N#C[C@H]1CCC[C@H]1[NH2+]Cc1cnc2n1CCC2 ZINC000597082805 348658795 /nfs/dbraw/zinc/65/87/95/348658795.db2.gz LFJDTGABKUNTKV-ZYHUDNBSSA-N 1 2 230.315 1.611 10 30 BDEELO N#C[C@H]1CCC[C@H]1NCc1c[nH+]c2n1CCC2 ZINC000597082805 348658799 /nfs/dbraw/zinc/65/87/99/348658799.db2.gz LFJDTGABKUNTKV-ZYHUDNBSSA-N 1 2 230.315 1.611 10 30 BDEELO Cc1ncc(C[NH2+][C@H]2CCC[C@@H]2C#N)n1C ZINC000597083536 348659207 /nfs/dbraw/zinc/65/92/07/348659207.db2.gz RQHOSPMSJIIKHB-PWSUYJOCSA-N 1 2 218.304 1.510 10 30 BDEELO Cc1nccc(C[NH2+][C@@H]2CCC[C@H]2C#N)n1 ZINC000054825887 180191458 /nfs/dbraw/zinc/19/14/58/180191458.db2.gz MJKAJFAFKYYSDM-CMPLNLGQSA-N 1 2 216.288 1.567 10 30 BDEELO Cc1nn(C)c(N[C@@H](C)Cn2cc[nH+]c2)c1C#N ZINC000104321838 180358774 /nfs/dbraw/zinc/35/87/74/180358774.db2.gz OLEXFJSKWHPNPP-VIFPVBQESA-N 1 2 244.302 1.297 10 30 BDEELO COC(=O)N1CC[NH2+][C@@H](c2ccc(C#N)cc2)C1 ZINC000616633525 351115452 /nfs/dbraw/zinc/11/54/52/351115452.db2.gz ZWHSUVSECSUDHC-GFCCVEGCSA-N 1 2 245.282 1.271 10 30 BDEELO N#C[C@H]1CCCC[C@@H]1[NH2+]Cc1ccno1 ZINC000231894605 351441882 /nfs/dbraw/zinc/44/18/82/351441882.db2.gz YVUVVLVAEZSPBZ-KOLCDFICSA-N 1 2 205.261 1.847 10 30 BDEELO N#CC1([NH2+]CCCO)CCCCCCC1 ZINC000053708368 181030253 /nfs/dbraw/zinc/03/02/53/181030253.db2.gz WCPYKFXODRAEKG-UHFFFAOYSA-N 1 2 210.321 1.965 10 30 BDEELO C=CCNC(=O)[C@H](C)[N@@H+](CCC#N)C(C)C ZINC000042530617 166387714 /nfs/dbraw/zinc/38/77/14/166387714.db2.gz KSKGGRKPEWGAAO-NSHDSACASA-N 1 2 223.320 1.301 10 30 BDEELO C=CCNC(=O)[C@H](C)[N@H+](CCC#N)C(C)C ZINC000042530617 166387717 /nfs/dbraw/zinc/38/77/17/166387717.db2.gz KSKGGRKPEWGAAO-NSHDSACASA-N 1 2 223.320 1.301 10 30 BDEELO N#C[C@@H]([NH3+])CCOc1ccc2c(c1)OCO2 ZINC000019666715 181055452 /nfs/dbraw/zinc/05/54/52/181055452.db2.gz IDILWMVZDBAHEX-QMMMGPOBSA-N 1 2 220.228 1.035 10 30 BDEELO N#C[C@@H](N)C[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000050601011 181055671 /nfs/dbraw/zinc/05/56/71/181055671.db2.gz JEJBVHSFIUQLCT-QWHCGFSZSA-N 1 2 215.300 1.327 10 30 BDEELO N#C[C@@H](N)C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000050601011 181055672 /nfs/dbraw/zinc/05/56/72/181055672.db2.gz JEJBVHSFIUQLCT-QWHCGFSZSA-N 1 2 215.300 1.327 10 30 BDEELO N[NH+]=C(N)c1cccc(Br)c1F ZINC000075851341 181184022 /nfs/dbraw/zinc/18/40/22/181184022.db2.gz BKXQUEISJOXIPW-UHFFFAOYSA-N 1 2 232.056 1.167 10 30 BDEELO N[NH+]=C(N)c1cc(C(F)(F)F)ccc1F ZINC000075851340 181184059 /nfs/dbraw/zinc/18/40/59/181184059.db2.gz ZRTTXCSENQURBO-UHFFFAOYSA-N 1 2 221.157 1.424 10 30 BDEELO N/C(CCCSc1nncs1)=[NH+]\O ZINC000019847927 181183072 /nfs/dbraw/zinc/18/30/72/181183072.db2.gz BZAXSQTZHGKJNG-UHFFFAOYSA-N 1 2 218.307 1.157 10 30 BDEELO Cc1cc(NC[C@@H](C)CO)c(C#N)c(C)[nH+]1 ZINC000087975127 356382859 /nfs/dbraw/zinc/38/28/59/356382859.db2.gz PYRQHUJZZIYXGF-MRVPVSSYSA-N 1 2 219.288 1.610 10 30 BDEELO N#CC1(C[N@H+]2CC(=O)N[C@H]3CCCC[C@H]32)CCC1 ZINC000333704151 134128711 /nfs/dbraw/zinc/12/87/11/134128711.db2.gz OQPCYECNNFTRKU-NWDGAFQWSA-N 1 2 247.342 1.423 10 30 BDEELO N#CC1(C[N@@H+]2CC(=O)N[C@H]3CCCC[C@H]32)CCC1 ZINC000333704151 134128712 /nfs/dbraw/zinc/12/87/12/134128712.db2.gz OQPCYECNNFTRKU-NWDGAFQWSA-N 1 2 247.342 1.423 10 30 BDEELO CCCC/[NH+]=C\c1cn(C[C@H]2CCOC2)nn1 ZINC000536960532 360014215 /nfs/dbraw/zinc/01/42/15/360014215.db2.gz WEXUGZBVVZHYKL-NUBYWOLOSA-N 1 2 236.319 1.534 10 30 BDEELO CC(=O)N[C@@H]1CCC[N@H+](C[C@H](C#N)CCC#N)C1 ZINC000076513162 370303993 /nfs/dbraw/zinc/30/39/93/370303993.db2.gz JFBJUYOWDIBYMT-QWHCGFSZSA-N 1 2 248.330 1.030 10 30 BDEELO CC(=O)N[C@@H]1CCC[N@@H+](C[C@H](C#N)CCC#N)C1 ZINC000076513162 370303995 /nfs/dbraw/zinc/30/39/95/370303995.db2.gz JFBJUYOWDIBYMT-QWHCGFSZSA-N 1 2 248.330 1.030 10 30 BDEELO C#CC[C@H](NC1=[NH+]CCO1)c1ccccc1 ZINC000115280612 370639028 /nfs/dbraw/zinc/63/90/28/370639028.db2.gz YERYAFXEOGCHSH-LBPRGKRZSA-N 1 2 214.268 1.727 10 30 BDEELO CN[C@]1(C#N)CC[N@H+](Cc2ccccc2)[C@@H]1C ZINC000306778162 372067370 /nfs/dbraw/zinc/06/73/70/372067370.db2.gz PRUCPHZUKPFQAV-OCCSQVGLSA-N 1 2 229.327 1.763 10 30 BDEELO CN[C@]1(C#N)CC[N@@H+](Cc2ccccc2)[C@@H]1C ZINC000306778162 372067374 /nfs/dbraw/zinc/06/73/74/372067374.db2.gz PRUCPHZUKPFQAV-OCCSQVGLSA-N 1 2 229.327 1.763 10 30 BDEELO OCC#Cc1cccc(OCCn2cc[nH+]c2)c1 ZINC000049619006 183033650 /nfs/dbraw/zinc/03/36/50/183033650.db2.gz GIJBHWHMDFHODU-UHFFFAOYSA-N 1 2 242.278 1.306 10 30 BDEELO Cc1cc(NCc2cnn(C)c2)c(C#N)c(C)[nH+]1 ZINC000157423672 384447922 /nfs/dbraw/zinc/44/79/22/384447922.db2.gz QNACHUKMYGDZIZ-UHFFFAOYSA-N 1 2 241.298 1.916 10 30 BDEELO Cc1cc(N(C)CC2CC(O)C2)c(C#N)c(C)[nH+]1 ZINC000157455750 384478809 /nfs/dbraw/zinc/47/88/09/384478809.db2.gz YESZRQWIQHVLCC-UHFFFAOYSA-N 1 2 245.326 1.777 10 30 BDEELO C=CC[C@@H](CO)Nc1cc(C)[nH+]c(C)c1C#N ZINC000302145019 384973959 /nfs/dbraw/zinc/97/39/59/384973959.db2.gz QRYDTCLIIDGITK-NSHDSACASA-N 1 2 231.299 1.919 10 30 BDEELO C[C@H]1C[C@@](N)(C#N)C[N@@H+]1Cc1ccccc1 ZINC000260725030 385944544 /nfs/dbraw/zinc/94/45/44/385944544.db2.gz KNRCJCOLBHUZBW-WCQYABFASA-N 1 2 215.300 1.502 10 30 BDEELO C[C@H]1C[C@@](N)(C#N)C[N@H+]1Cc1ccccc1 ZINC000260725030 385944550 /nfs/dbraw/zinc/94/45/50/385944550.db2.gz KNRCJCOLBHUZBW-WCQYABFASA-N 1 2 215.300 1.502 10 30 BDEELO Cc1cnc(C[NH2+][C@H]2CCC[C@H]2C#N)cn1 ZINC000061321033 386460907 /nfs/dbraw/zinc/46/09/07/386460907.db2.gz YNAFHXZYEUVVRS-JQWIXIFHSA-N 1 2 216.288 1.567 10 30 BDEELO CCCc1cc(N2CCC[C@@H](C=O)C2)nc[nH+]1 ZINC000054268877 132363976 /nfs/dbraw/zinc/36/39/76/132363976.db2.gz TWZVSBNPVAMMBV-LLVKDONJSA-N 1 2 233.315 1.844 10 30 BDEELO C=C(C)CN(C)C(=O)[C@H]1CCCn2cc[nH+]c21 ZINC000180464869 134327680 /nfs/dbraw/zinc/32/76/80/134327680.db2.gz NTYCMJAUABCYRW-NSHDSACASA-N 1 2 233.315 1.795 10 30 BDEELO C[C@H]1N(C(=O)OC(C)(C)C)CCC[C@@]1([NH3+])C#N ZINC000260716696 398103673 /nfs/dbraw/zinc/10/36/73/398103673.db2.gz JZVAAVYNKNHCTF-BXKDBHETSA-N 1 2 239.319 1.627 10 30 BDEELO C=CCNc1nc2c(cnn2C)c(NCC)[nH+]1 ZINC000021929901 166410796 /nfs/dbraw/zinc/41/07/96/166410796.db2.gz UVVMQGFESKPZFU-UHFFFAOYSA-N 1 2 232.291 1.393 10 30 BDEELO C=CCNc1ncnc2c1C[N@H+](C)CC2 ZINC000299563175 411302581 /nfs/dbraw/zinc/30/25/81/411302581.db2.gz DRMUBQQSUZOOSY-UHFFFAOYSA-N 1 2 204.277 1.062 10 30 BDEELO C=CCNc1ncnc2c1C[N@@H+](C)CC2 ZINC000299563175 411302582 /nfs/dbraw/zinc/30/25/82/411302582.db2.gz DRMUBQQSUZOOSY-UHFFFAOYSA-N 1 2 204.277 1.062 10 30 BDEELO C[C@H]1C[N@H+](Cc2cccnc2C#N)CCCO1 ZINC000061918431 177266352 /nfs/dbraw/zinc/26/63/52/177266352.db2.gz BIYUENMRIYHEOK-NSHDSACASA-N 1 2 231.299 1.564 10 30 BDEELO C[C@H]1C[N@@H+](Cc2cccnc2C#N)CCCO1 ZINC000061918431 177266354 /nfs/dbraw/zinc/26/63/54/177266354.db2.gz BIYUENMRIYHEOK-NSHDSACASA-N 1 2 231.299 1.564 10 30 BDEELO CC(=O)N[C@@H]1CCC[N@H+](Cc2ccc(C#N)o2)C1 ZINC000153858490 326115967 /nfs/dbraw/zinc/11/59/67/326115967.db2.gz UCWUDWDUYQISOZ-LLVKDONJSA-N 1 2 247.298 1.252 10 30 BDEELO CC(=O)N[C@@H]1CCC[N@@H+](Cc2ccc(C#N)o2)C1 ZINC000153858490 326115968 /nfs/dbraw/zinc/11/59/68/326115968.db2.gz UCWUDWDUYQISOZ-LLVKDONJSA-N 1 2 247.298 1.252 10 30 BDEELO C[C@@H](C/N=C/c1ccccc1O)[NH+]1CCOCC1 ZINC000075533314 641760013 /nfs/dbraw/zinc/76/00/13/641760013.db2.gz DAFMXNGFPGBUAZ-YGRGUWMTSA-N 1 2 248.326 1.532 10 30 BDEELO Cc1cc(NC[C@@]2(O)CCOC2)c(C#N)c(C)[nH+]1 ZINC000229623397 178167272 /nfs/dbraw/zinc/16/72/72/178167272.db2.gz VQOYZARRYLSUNB-ZDUSSCGKSA-N 1 2 247.298 1.133 10 30 BDEELO Cc1cc([N+](=O)[O-])c(C)cc1OC[C@](C)([NH3+])C#N ZINC000062998259 178270075 /nfs/dbraw/zinc/27/00/75/178270075.db2.gz UNUMPCRBVKBGOT-GFCCVEGCSA-N 1 2 249.270 1.831 10 30 BDEELO COC(=O)c1ccc(C[NH2+][C@H]2CCC[C@H]2C#N)o1 ZINC000061892493 536705500 /nfs/dbraw/zinc/70/55/00/536705500.db2.gz CULNSALZGAWCPI-ONGXEEELSA-N 1 2 248.282 1.848 10 30 BDEELO CC(C)(C)OC(=O)[C@H]([NH3+])c1ccc(C#N)cc1 ZINC000144900880 343044114 /nfs/dbraw/zinc/04/41/14/343044114.db2.gz XSLAKEOHKRLJEE-LLVKDONJSA-N 1 2 232.283 1.900 10 30 BDEELO N[NH+]=C(N)c1cc(F)c(Cl)cc1F ZINC000135048773 343626835 /nfs/dbraw/zinc/62/68/35/343626835.db2.gz JOXBCBWVFPXNCH-UHFFFAOYSA-N 1 2 205.595 1.197 10 30 BDEELO COc1c2ccccc2nn1C[C@@](C)([NH3+])C#N ZINC000113303462 345753490 /nfs/dbraw/zinc/75/34/90/345753490.db2.gz ZNOPERYTBHNYGM-LBPRGKRZSA-N 1 2 230.271 1.286 10 30 BDEELO COc1c2ccccc2nn1C[C@](C)([NH3+])C#N ZINC000113303464 345753536 /nfs/dbraw/zinc/75/35/36/345753536.db2.gz ZNOPERYTBHNYGM-GFCCVEGCSA-N 1 2 230.271 1.286 10 30 BDEELO Cc1cccc(C)c1OC[C@@](C)([NH3+])C#N ZINC000045209968 179047602 /nfs/dbraw/zinc/04/76/02/179047602.db2.gz MJCHRSJNLSOEMA-LBPRGKRZSA-N 1 2 204.273 1.923 10 30 BDEELO Cc1ncc(C[NH2+][C@@H]2CCC[C@@H]2C#N)cn1 ZINC000309717979 347146337 /nfs/dbraw/zinc/14/63/37/347146337.db2.gz UVUQIHRAPPKMDX-VXGBXAGGSA-N 1 2 216.288 1.567 10 30 BDEELO CC(C)n1nnnc1C[N@@H+]1CCC[C@@H](CC#N)C1 ZINC000595617267 348289585 /nfs/dbraw/zinc/28/95/85/348289585.db2.gz XLVXWIHIZWMVLR-NSHDSACASA-N 1 2 248.334 1.380 10 30 BDEELO CC(C)n1nnnc1C[N@H+]1CCC[C@@H](CC#N)C1 ZINC000595617267 348289588 /nfs/dbraw/zinc/28/95/88/348289588.db2.gz XLVXWIHIZWMVLR-NSHDSACASA-N 1 2 248.334 1.380 10 30 BDEELO N#C[C@@H]1CCC[C@H]1[NH2+]Cc1cnc2n1CCC2 ZINC000597082802 348658787 /nfs/dbraw/zinc/65/87/87/348658787.db2.gz LFJDTGABKUNTKV-CMPLNLGQSA-N 1 2 230.315 1.611 10 30 BDEELO N#C[C@@H]1CCC[C@H]1NCc1c[nH+]c2n1CCC2 ZINC000597082802 348658789 /nfs/dbraw/zinc/65/87/89/348658789.db2.gz LFJDTGABKUNTKV-CMPLNLGQSA-N 1 2 230.315 1.611 10 30 BDEELO Cc1[nH+]c2ccccc2n1C[C@H](C)/C(N)=N/O ZINC000036987097 180103226 /nfs/dbraw/zinc/10/32/26/180103226.db2.gz JSLWJNYZPQHDCG-QMMMGPOBSA-N 1 2 232.287 1.727 10 30 BDEELO Cn1ccc(C[NH2+][C@H]2CCC[C@H]2C#N)n1 ZINC000124764418 350712821 /nfs/dbraw/zinc/71/28/21/350712821.db2.gz KGOJRGUYVRZLLK-ONGXEEELSA-N 1 2 204.277 1.202 10 30 BDEELO N#C[C@@H]([NH3+])CCOc1ccc(F)cc1F ZINC000019666779 181055431 /nfs/dbraw/zinc/05/54/31/181055431.db2.gz YSSIMMNEUAJWFM-QMMMGPOBSA-N 1 2 212.199 1.585 10 30 BDEELO N#C[C@@H]([NH3+])CO[C@@H]1CCCc2ccccc21 ZINC000045325959 181055602 /nfs/dbraw/zinc/05/56/02/181055602.db2.gz VOJZKRPXOPUXMQ-DGCLKSJQSA-N 1 2 216.284 1.931 10 30 BDEELO N#C[C@@H]([NH3+])CCSc1nnc2ccccn21 ZINC000062459395 181055909 /nfs/dbraw/zinc/05/59/09/181055909.db2.gz XIJCAZLVMKTDHK-QMMMGPOBSA-N 1 2 233.300 1.062 10 30 BDEELO N#C[C@H]([NH3+])CSc1cc(F)ccc1F ZINC000045365871 181064919 /nfs/dbraw/zinc/06/49/19/181064919.db2.gz MMOSZNFSUWHWLC-ZETCQYMHSA-N 1 2 214.240 1.908 10 30 BDEELO N#Cc1cc(N)ccc1OCCCn1cc[nH+]c1 ZINC000049326974 181089112 /nfs/dbraw/zinc/08/91/12/181089112.db2.gz XGCFBZIFFXRQSW-UHFFFAOYSA-N 1 2 242.282 1.806 10 30 BDEELO N#Cc1ccc(C(=O)Nc2ccc(N)[nH+]c2)cc1 ZINC000061680321 181101686 /nfs/dbraw/zinc/10/16/86/181101686.db2.gz GBQYLMMWQUARHK-UHFFFAOYSA-N 1 2 238.250 1.788 10 30 BDEELO N#Cc1ccccc1NCC[NH+]1CCOCC1 ZINC000020077207 181147711 /nfs/dbraw/zinc/14/77/11/181147711.db2.gz SYZXTUDLBFIWIT-UHFFFAOYSA-N 1 2 231.299 1.302 10 30 BDEELO C=CC[N@@H+](C)C1(C#N)CCC2(CC1)OCCO2 ZINC000079674217 363453505 /nfs/dbraw/zinc/45/35/05/363453505.db2.gz RKNSAYNQULRRHJ-UHFFFAOYSA-N 1 2 236.315 1.684 10 30 BDEELO C=CC[N@H+](C)C1(C#N)CCC2(CC1)OCCO2 ZINC000079674217 363453508 /nfs/dbraw/zinc/45/35/08/363453508.db2.gz RKNSAYNQULRRHJ-UHFFFAOYSA-N 1 2 236.315 1.684 10 30 BDEELO COc1cc(C[NH2+][C@@H]2CCC[C@H]2C#N)sn1 ZINC000399136609 355760470 /nfs/dbraw/zinc/76/04/70/355760470.db2.gz XCGRFFNETOJABF-WCBMZHEXSA-N 1 2 237.328 1.934 10 30 BDEELO C[C@@H]1C(=O)NCCC[N@H+]1Cc1ccccc1C#N ZINC000189095488 357604638 /nfs/dbraw/zinc/60/46/38/357604638.db2.gz DOZSYYPTQQPEJG-LLVKDONJSA-N 1 2 243.310 1.269 10 30 BDEELO C[C@@H]1C(=O)NCCC[N@@H+]1Cc1ccccc1C#N ZINC000189095488 357604642 /nfs/dbraw/zinc/60/46/42/357604642.db2.gz DOZSYYPTQQPEJG-LLVKDONJSA-N 1 2 243.310 1.269 10 30 BDEELO N#Cc1c[nH+]c(N)cc1NCCOC(F)(F)F ZINC000584632018 358314890 /nfs/dbraw/zinc/31/48/90/358314890.db2.gz AOUUBDUAIFRGKS-UHFFFAOYSA-N 1 2 246.192 1.314 10 30 BDEELO CC(C)[C@@]1(C#N)CCN(c2cc[nH+]c(N)c2)C1=O ZINC000584634037 358318216 /nfs/dbraw/zinc/31/82/16/358318216.db2.gz ZQTKKEQVXRGZBY-ZDUSSCGKSA-N 1 2 244.298 1.397 10 30 BDEELO COC(=O)c1coc(C[NH2+][C@@H]2CCC[C@@H]2C#N)c1 ZINC000130829489 358649199 /nfs/dbraw/zinc/64/91/99/358649199.db2.gz LDYZDKZLEHRFKV-BXKDBHETSA-N 1 2 248.282 1.848 10 30 BDEELO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1cc(C(N)=O)cs1 ZINC000093688039 360271895 /nfs/dbraw/zinc/27/18/95/360271895.db2.gz USCVVYPLUXCAOL-KCJUWKMLSA-N 1 2 249.339 1.629 10 30 BDEELO C#CC[NH2+]Cc1ncc(Br)s1 ZINC000306630788 361362505 /nfs/dbraw/zinc/36/25/05/361362505.db2.gz MRKJPONVNUXDCQ-UHFFFAOYSA-N 1 2 231.118 1.628 10 30 BDEELO NC(=S)N/N=C/c1ccc(-n2cc[nH+]c2)cc1 ZINC000105716781 368457396 /nfs/dbraw/zinc/45/73/96/368457396.db2.gz XUDCZHSBOPADOZ-VGOFMYFVSA-N 1 2 245.311 1.039 10 30 BDEELO Cc1cc(C[N@@H+]2CCCC[C@H]2C=O)on1 ZINC000054238059 369061201 /nfs/dbraw/zinc/06/12/01/369061201.db2.gz DZBWPBAKFXZBFG-JTQLQIEISA-N 1 2 208.261 1.536 10 30 BDEELO Cc1cc(C[N@H+]2CCCC[C@H]2C=O)on1 ZINC000054238059 369061205 /nfs/dbraw/zinc/06/12/05/369061205.db2.gz DZBWPBAKFXZBFG-JTQLQIEISA-N 1 2 208.261 1.536 10 30 BDEELO C#CC[NH2+]Cc1occc1Br ZINC000227364109 371844756 /nfs/dbraw/zinc/84/47/56/371844756.db2.gz WUKHQWJZMWRPLZ-UHFFFAOYSA-N 1 2 214.062 1.765 10 30 BDEELO CCOC(=O)C1CC[NH+](C[C@@H](C)C#N)CC1 ZINC000036667755 170193368 /nfs/dbraw/zinc/19/33/68/170193368.db2.gz OTPFQEDOKVWNLA-JTQLQIEISA-N 1 2 224.304 1.421 10 30 BDEELO OCCC#Cc1ccc(Cn2cc[nH+]c2)cc1 ZINC000049618999 183042039 /nfs/dbraw/zinc/04/20/39/183042039.db2.gz IRFLTGMRENAEGY-UHFFFAOYSA-N 1 2 226.279 1.665 10 30 BDEELO CCC[N@H+](CC(=O)N(C)C)[C@H](C)CC#N ZINC000042422216 169093830 /nfs/dbraw/zinc/09/38/30/169093830.db2.gz DREYUZIEVSZSKC-SNVBAGLBSA-N 1 2 211.309 1.089 10 30 BDEELO CCC[N@@H+](CC(=O)N(C)C)[C@H](C)CC#N ZINC000042422216 169093832 /nfs/dbraw/zinc/09/38/32/169093832.db2.gz DREYUZIEVSZSKC-SNVBAGLBSA-N 1 2 211.309 1.089 10 30 BDEELO CCC[N@H+](CC(=O)NC)[C@@H]1CCCC[C@@H]1C#N ZINC000042404821 169095920 /nfs/dbraw/zinc/09/59/20/169095920.db2.gz VDFNGCSZJYHPKN-VXGBXAGGSA-N 1 2 237.347 1.527 10 30 BDEELO CCC[N@@H+](CC(=O)NC)[C@@H]1CCCC[C@@H]1C#N ZINC000042404821 169095922 /nfs/dbraw/zinc/09/59/22/169095922.db2.gz VDFNGCSZJYHPKN-VXGBXAGGSA-N 1 2 237.347 1.527 10 30 BDEELO Cn1cncc1C[NH2+][C@@H]1CCC[C@H]1C#N ZINC000085169564 384508161 /nfs/dbraw/zinc/50/81/61/384508161.db2.gz JDKFZFOPIJTKDY-GXSJLCMTSA-N 1 2 204.277 1.202 10 30 BDEELO Cn1c[nH+]cc1CN[C@@H]1CCC[C@H]1C#N ZINC000085169564 384508163 /nfs/dbraw/zinc/50/81/63/384508163.db2.gz JDKFZFOPIJTKDY-GXSJLCMTSA-N 1 2 204.277 1.202 10 30 BDEELO COC(=O)[C@H]1CC[N@H+](CCC#N)C[C@H]1C ZINC000408311401 386036430 /nfs/dbraw/zinc/03/64/30/386036430.db2.gz YUFMCMHQXOPQDC-ZJUUUORDSA-N 1 2 210.277 1.031 10 30 BDEELO COC(=O)[C@H]1CC[N@@H+](CCC#N)C[C@H]1C ZINC000408311401 386036432 /nfs/dbraw/zinc/03/64/32/386036432.db2.gz YUFMCMHQXOPQDC-ZJUUUORDSA-N 1 2 210.277 1.031 10 30 BDEELO Fc1ccccc1N1CC[NH+](C[C@@H]2CO2)CC1 ZINC000037746588 132345293 /nfs/dbraw/zinc/34/52/93/132345293.db2.gz NXZJJBZJBNPHMU-LLVKDONJSA-N 1 2 236.290 1.347 10 30 BDEELO C=CCCCC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000175261408 134286501 /nfs/dbraw/zinc/28/65/01/134286501.db2.gz VNUCLUXKXLQHGI-GFCCVEGCSA-N 1 2 240.347 1.180 10 30 BDEELO C[C@H](CC#N)[NH2+][C@@H](CO)c1ccccc1 ZINC000063002630 134395442 /nfs/dbraw/zinc/39/54/42/134395442.db2.gz WCSIEIGBOXRRMW-PWSUYJOCSA-N 1 2 204.273 1.612 10 30 BDEELO C=CC[N@H+](C)Cc1c(C)nn(C)c1OC ZINC000154759717 166321816 /nfs/dbraw/zinc/32/18/16/166321816.db2.gz APXFSTQPZOZWCU-UHFFFAOYSA-N 1 2 209.293 1.355 10 30 BDEELO C=CC[N@@H+](C)Cc1c(C)nn(C)c1OC ZINC000154759717 166321815 /nfs/dbraw/zinc/32/18/15/166321815.db2.gz APXFSTQPZOZWCU-UHFFFAOYSA-N 1 2 209.293 1.355 10 30 BDEELO CC[C@@H]1COCC[N@@H+]1CC[C@@H](C#N)NC1CC1 ZINC000062435261 171106985 /nfs/dbraw/zinc/10/69/85/171106985.db2.gz FMDLREGBYIYLPN-QWHCGFSZSA-N 1 2 237.347 1.131 10 30 BDEELO CC[C@@H]1COCC[N@H+]1CC[C@@H](C#N)NC1CC1 ZINC000062435261 171106987 /nfs/dbraw/zinc/10/69/87/171106987.db2.gz FMDLREGBYIYLPN-QWHCGFSZSA-N 1 2 237.347 1.131 10 30 BDEELO COc1ccc(C#CCO)cc1Cn1cc[nH+]c1 ZINC000049619014 175051528 /nfs/dbraw/zinc/05/15/28/175051528.db2.gz ADOMYOJLFJSMRR-UHFFFAOYSA-N 1 2 242.278 1.284 10 30 BDEELO CCn1c(C)nnc1C[NH+]1CCC(CC#N)CC1 ZINC000542881155 325059988 /nfs/dbraw/zinc/05/99/88/325059988.db2.gz BEKBTGHRYIEBTD-UHFFFAOYSA-N 1 2 247.346 1.732 10 30 BDEELO N#Cc1cccc(C(=O)C[NH+]2CCCC2)c1 ZINC000260302111 487997587 /nfs/dbraw/zinc/99/75/87/487997587.db2.gz FBKLEODJJWNGCM-UHFFFAOYSA-N 1 2 214.268 1.837 10 30 BDEELO C#C[C@H](C)[NH2+]Cc1csc(COC)n1 ZINC000308727646 631558783 /nfs/dbraw/zinc/55/87/83/631558783.db2.gz HKXUPEXDNRJWSY-QMMMGPOBSA-N 1 2 210.302 1.401 10 30 BDEELO C[C@H](C/N=C\c1ccccc1O)[NH+]1CCOCC1 ZINC000255229566 641173015 /nfs/dbraw/zinc/17/30/15/641173015.db2.gz DAFMXNGFPGBUAZ-QJMZJAKPSA-N 1 2 248.326 1.532 10 30 BDEELO C[C@H]([NH2+]Cc1cc(C#N)cs1)c1cn(C)nn1 ZINC000720589965 712855342 /nfs/dbraw/zinc/85/53/42/712855342.db2.gz FSOWZMTYZBZKAU-QMMMGPOBSA-N 1 2 247.327 1.599 10 30 BDEELO BrC1=CCC[N@H+](C[C@H]2CO2)C1 ZINC000404398203 343030631 /nfs/dbraw/zinc/03/06/31/343030631.db2.gz XYFOHXCDAKVNEU-QMMMGPOBSA-N 1 2 218.094 1.370 10 30 BDEELO BrC1=CCC[N@@H+](C[C@H]2CO2)C1 ZINC000404398203 343030634 /nfs/dbraw/zinc/03/06/34/343030634.db2.gz XYFOHXCDAKVNEU-QMMMGPOBSA-N 1 2 218.094 1.370 10 30 BDEELO C#CC[C@H](C)Nc1nc[nH+]c(N)c1Cl ZINC000235086331 344775110 /nfs/dbraw/zinc/77/51/10/344775110.db2.gz ARPCPVZWSBAEEK-LURJTMIESA-N 1 2 210.668 1.536 10 30 BDEELO C#CC[C@H](C)Nc1[nH+]cnc(N)c1Cl ZINC000235086331 344775112 /nfs/dbraw/zinc/77/51/12/344775112.db2.gz ARPCPVZWSBAEEK-LURJTMIESA-N 1 2 210.668 1.536 10 30 BDEELO C=C(Cl)C[N@H+]1CCC[C@@](F)(CO)C1 ZINC000306257936 345139592 /nfs/dbraw/zinc/13/95/92/345139592.db2.gz ZDRKKTPDEMJORN-VIFPVBQESA-N 1 2 207.676 1.535 10 30 BDEELO C=C(Cl)C[N@@H+]1CCC[C@@](F)(CO)C1 ZINC000306257936 345139593 /nfs/dbraw/zinc/13/95/93/345139593.db2.gz ZDRKKTPDEMJORN-VIFPVBQESA-N 1 2 207.676 1.535 10 30 BDEELO COC(=O)[C@@H]1CCCC[N@@H+]1CC1(CC#N)CC1 ZINC000157149370 345245141 /nfs/dbraw/zinc/24/51/41/345245141.db2.gz NHMLYSASSDSUBS-NSHDSACASA-N 1 2 236.315 1.708 10 30 BDEELO COC(=O)[C@@H]1CCCC[N@H+]1CC1(CC#N)CC1 ZINC000157149370 345245142 /nfs/dbraw/zinc/24/51/42/345245142.db2.gz NHMLYSASSDSUBS-NSHDSACASA-N 1 2 236.315 1.708 10 30 BDEELO Cc1ncc(C[NH2+][C@@H]2CCC[C@@H]2C#N)n1C ZINC000597083537 348659530 /nfs/dbraw/zinc/65/95/30/348659530.db2.gz RQHOSPMSJIIKHB-ZYHUDNBSSA-N 1 2 218.304 1.510 10 30 BDEELO Cc1cc(C[NH2+][C@H](C)CC#N)nc(C)n1 ZINC000308823112 348761667 /nfs/dbraw/zinc/76/16/67/348761667.db2.gz CSGHNOYPGMVRLT-MRVPVSSYSA-N 1 2 204.277 1.485 10 30 BDEELO Cc1nc2ccccc2n1CC[C@@H]([NH3+])C#N ZINC000062439954 180104450 /nfs/dbraw/zinc/10/44/50/180104450.db2.gz NRKGGQGSIDFWQH-SNVBAGLBSA-N 1 2 214.272 1.586 10 30 BDEELO N#C[C@@H]([NH3+])CCOc1cc(F)cc(F)c1 ZINC000062451168 181055271 /nfs/dbraw/zinc/05/52/71/181055271.db2.gz IHZGWLYGCHZFGL-VIFPVBQESA-N 1 2 212.199 1.585 10 30 BDEELO N#C[C@@H]([NH3+])CCn1ccnc1-c1cccs1 ZINC000062440767 181055525 /nfs/dbraw/zinc/05/55/25/181055525.db2.gz MPNVWMUZXFAFPW-VIFPVBQESA-N 1 2 232.312 1.853 10 30 BDEELO N#C[C@H]([NH3+])COc1cc(Cl)ccc1[N+](=O)[O-] ZINC000051625643 181064885 /nfs/dbraw/zinc/06/48/85/181064885.db2.gz RCECSHCDECLSSA-ZETCQYMHSA-N 1 2 241.634 1.478 10 30 BDEELO N#C[C@H]([NH3+])CSc1ccc(F)c(F)c1 ZINC000045332991 181064890 /nfs/dbraw/zinc/06/48/90/181064890.db2.gz XZJVBBAXPHWPON-LURJTMIESA-N 1 2 214.240 1.908 10 30 BDEELO N#Cc1c2ncccc2[nH]c1-n1cc[nH+]c1 ZINC000013490330 181073012 /nfs/dbraw/zinc/07/30/12/181073012.db2.gz AIHCKDOZTMTNQB-UHFFFAOYSA-N 1 2 209.212 1.620 10 30 BDEELO CN(C)c1nc(Cl)c(C=[NH+]N)s1 ZINC000308136406 354202226 /nfs/dbraw/zinc/20/22/26/354202226.db2.gz DORUCIZWMGCSBL-UHFFFAOYSA-N 1 2 204.686 1.155 10 30 BDEELO N#Cc1nc(-n2cc[nH+]c2)ccc1[N+](=O)[O-] ZINC000236407742 181167639 /nfs/dbraw/zinc/16/76/39/181167639.db2.gz PBUGIEXTXXCRIJ-UHFFFAOYSA-N 1 2 215.172 1.047 10 30 BDEELO N#CC1(C[N@H+]2CC(=O)N[C@@H]3CCCC[C@@H]32)CCC1 ZINC000333704149 134128502 /nfs/dbraw/zinc/12/85/02/134128502.db2.gz OQPCYECNNFTRKU-NEPJUHHUSA-N 1 2 247.342 1.423 10 30 BDEELO N#CC1(C[N@@H+]2CC(=O)N[C@@H]3CCCC[C@@H]32)CCC1 ZINC000333704149 134128503 /nfs/dbraw/zinc/12/85/03/134128503.db2.gz OQPCYECNNFTRKU-NEPJUHHUSA-N 1 2 247.342 1.423 10 30 BDEELO N#CC1(C[N@H+]2CC(=O)N[C@@H]3CCCC[C@H]32)CCC1 ZINC000333704157 134128902 /nfs/dbraw/zinc/12/89/02/134128902.db2.gz OQPCYECNNFTRKU-VXGBXAGGSA-N 1 2 247.342 1.423 10 30 BDEELO N#CC1(C[N@@H+]2CC(=O)N[C@@H]3CCCC[C@H]32)CCC1 ZINC000333704157 134128903 /nfs/dbraw/zinc/12/89/03/134128903.db2.gz OQPCYECNNFTRKU-VXGBXAGGSA-N 1 2 247.342 1.423 10 30 BDEELO COC(=O)[C@@H]([NH3+])C[C@@]1(C#N)C=Nc2ccccc21 ZINC000584652075 358307100 /nfs/dbraw/zinc/30/71/00/358307100.db2.gz FDBMGCSXUXAPQO-GXFFZTMASA-N 1 2 243.266 1.054 10 30 BDEELO C[C@@H]1COC[C@@H](C)[NH+]1Cc1ccnc(C#N)c1 ZINC000610993034 358424261 /nfs/dbraw/zinc/42/42/61/358424261.db2.gz AFPINVOSABMCIY-GHMZBOCLSA-N 1 2 231.299 1.562 10 30 BDEELO C=C[C@](C)(CC)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000134994943 358814418 /nfs/dbraw/zinc/81/44/18/358814418.db2.gz TYVLYONZCCNRAD-WCQYABFASA-N 1 2 240.347 1.036 10 30 BDEELO C=C[C@](C)(CC)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000134994943 358814425 /nfs/dbraw/zinc/81/44/25/358814425.db2.gz TYVLYONZCCNRAD-WCQYABFASA-N 1 2 240.347 1.036 10 30 BDEELO Cc1cc(N2CCO[C@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000156540909 371446438 /nfs/dbraw/zinc/44/64/38/371446438.db2.gz BFDLLYMKRGQKDM-SNVBAGLBSA-N 1 2 231.299 1.795 10 30 BDEELO CCC[N@H+](CC(=O)N(C)C)[C@@H](C)CC#N ZINC000042422215 169092728 /nfs/dbraw/zinc/09/27/28/169092728.db2.gz DREYUZIEVSZSKC-JTQLQIEISA-N 1 2 211.309 1.089 10 30 BDEELO CCC[N@@H+](CC(=O)N(C)C)[C@@H](C)CC#N ZINC000042422215 169092729 /nfs/dbraw/zinc/09/27/29/169092729.db2.gz DREYUZIEVSZSKC-JTQLQIEISA-N 1 2 211.309 1.089 10 30 BDEELO C[C@@H]1C[C@@]([NH3+])(C#N)CCN1C(=O)OC(C)(C)C ZINC000260760884 384389183 /nfs/dbraw/zinc/38/91/83/384389183.db2.gz NFTOGDOMEYGDLO-BXKDBHETSA-N 1 2 239.319 1.627 10 30 BDEELO Cc1cc(NCc2ccnn2C)c(C#N)c(C)[nH+]1 ZINC000157434589 384452177 /nfs/dbraw/zinc/45/21/77/384452177.db2.gz YFRWMBGLIFFIQS-UHFFFAOYSA-N 1 2 241.298 1.916 10 30 BDEELO CC#CC[NH+]1CCN([C@@H](C)c2nc(C)no2)CC1 ZINC000119192330 385622064 /nfs/dbraw/zinc/62/20/64/385622064.db2.gz WHWQAXVWPPYGSG-NSHDSACASA-N 1 2 248.330 1.080 10 30 BDEELO COc1c(C[NH+]2CCC(C#N)CC2)c(C)nn1C ZINC000123732661 385913309 /nfs/dbraw/zinc/91/33/09/385913309.db2.gz LRJIMWLLEPHKRJ-UHFFFAOYSA-N 1 2 248.330 1.473 10 30 BDEELO Cc1cnc(C[NH2+][C@@H]2CCC[C@@H]2C#N)cn1 ZINC000061321030 386460829 /nfs/dbraw/zinc/46/08/29/386460829.db2.gz YNAFHXZYEUVVRS-ZYHUDNBSSA-N 1 2 216.288 1.567 10 30 BDEELO C#C[C@@H]([NH2+]C)c1ncsc1Br ZINC000575501005 387349920 /nfs/dbraw/zinc/34/99/20/387349920.db2.gz RZYSCAKXQVDKFY-RXMQYKEDSA-N 1 2 231.118 1.799 10 30 BDEELO CCOC(=O)C[N@@H+]1C[C@@H](C)C(=NO)C[C@@H]1C ZINC000254849670 388378227 /nfs/dbraw/zinc/37/82/27/388378227.db2.gz RBDFMWNZVNGHMH-BDAKNGLRSA-N 1 2 228.292 1.110 10 30 BDEELO CCOC(=O)C[N@H+]1C[C@@H](C)C(=NO)C[C@@H]1C ZINC000254849670 388378228 /nfs/dbraw/zinc/37/82/28/388378228.db2.gz RBDFMWNZVNGHMH-BDAKNGLRSA-N 1 2 228.292 1.110 10 30 BDEELO CC1CC(C#N)(C(=O)N2CCn3cc[nH+]c3C2)C1 ZINC000125804099 388677706 /nfs/dbraw/zinc/67/77/06/388677706.db2.gz YCMIERZIXABPLU-UHFFFAOYSA-N 1 2 244.298 1.165 10 30 BDEELO Cc1cc(N2CCn3cc[nH+]c3C2)cc(C#N)n1 ZINC000308273602 132294085 /nfs/dbraw/zinc/29/40/85/132294085.db2.gz VOEWWXHNMBPJQY-UHFFFAOYSA-N 1 2 239.282 1.478 10 30 BDEELO COc1cccc(C[NH2+][C@H]2CCC[C@@H]2C#N)n1 ZINC000224387310 134346414 /nfs/dbraw/zinc/34/64/14/134346414.db2.gz YZKZTZCJRACGQR-PWSUYJOCSA-N 1 2 231.299 1.872 10 30 BDEELO C=C(C)C[C@H](C)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000185343558 134376669 /nfs/dbraw/zinc/37/66/69/134376669.db2.gz SEGFDNXOENDUMP-NWDGAFQWSA-N 1 2 240.347 1.036 10 30 BDEELO C=C(C)C[C@H](C)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000185343558 134376670 /nfs/dbraw/zinc/37/66/70/134376670.db2.gz SEGFDNXOENDUMP-NWDGAFQWSA-N 1 2 240.347 1.036 10 30 BDEELO C[C@H](C#N)[N@@H+]1CCC[C@@H]1[C@H]1CCC[C@H]1O ZINC000253095848 135121153 /nfs/dbraw/zinc/12/11/53/135121153.db2.gz PPXDITBNTIWUIF-DDHJBXDOSA-N 1 2 208.305 1.524 10 30 BDEELO C[C@H](C#N)[N@H+]1CCC[C@@H]1[C@H]1CCC[C@H]1O ZINC000253095848 135121154 /nfs/dbraw/zinc/12/11/54/135121154.db2.gz PPXDITBNTIWUIF-DDHJBXDOSA-N 1 2 208.305 1.524 10 30 BDEELO C[C@H](C#N)[N@@H+]1CCC[C@@H]1[C@H]1CCCC[C@@H]1O ZINC000253096987 135121556 /nfs/dbraw/zinc/12/15/56/135121556.db2.gz RDUFOWWUTZMDJZ-LPWJVIDDSA-N 1 2 222.332 1.914 10 30 BDEELO C[C@H](C#N)[N@H+]1CCC[C@@H]1[C@H]1CCCC[C@@H]1O ZINC000253096987 135121557 /nfs/dbraw/zinc/12/15/57/135121557.db2.gz RDUFOWWUTZMDJZ-LPWJVIDDSA-N 1 2 222.332 1.914 10 30 BDEELO N/C(=N/O)[C@@H]1CCCC[N@@H+]1Cc1ccncc1 ZINC000079812653 135362757 /nfs/dbraw/zinc/36/27/57/135362757.db2.gz IFQINKPDHYOHGH-NSHDSACASA-N 1 2 234.303 1.183 10 30 BDEELO N/C(=N/O)[C@@H]1CCCC[N@H+]1Cc1ccncc1 ZINC000079812653 135362759 /nfs/dbraw/zinc/36/27/59/135362759.db2.gz IFQINKPDHYOHGH-NSHDSACASA-N 1 2 234.303 1.183 10 30 BDEELO COC(=O)c1occc1C[NH2+][C@@H]1CCC[C@@H]1C#N ZINC000061892382 398108016 /nfs/dbraw/zinc/10/80/16/398108016.db2.gz BNYRHSMVRHSKMP-MWLCHTKSSA-N 1 2 248.282 1.848 10 30 BDEELO C#CC[NH2+][C@]1(C(=O)OC)CCC[C@H](C)C1 ZINC000051964603 166193614 /nfs/dbraw/zinc/19/36/14/166193614.db2.gz PYKLQEWPMGISPP-CMPLNLGQSA-N 1 2 209.289 1.331 10 30 BDEELO C=CCNc1ncnc(-n2cc[nH+]c2)c1[N+](=O)[O-] ZINC000040599074 166410815 /nfs/dbraw/zinc/41/08/15/166410815.db2.gz IQCUVERMKCVBER-UHFFFAOYSA-N 1 2 246.230 1.168 10 30 BDEELO CCNC(=O)[C@@H](C)[N@H+](CCC#N)C(C)C ZINC000042530651 170085968 /nfs/dbraw/zinc/08/59/68/170085968.db2.gz WPSQWSGIAGENKD-SNVBAGLBSA-N 1 2 211.309 1.135 10 30 BDEELO CCNC(=O)[C@@H](C)[N@@H+](CCC#N)C(C)C ZINC000042530651 170085970 /nfs/dbraw/zinc/08/59/70/170085970.db2.gz WPSQWSGIAGENKD-SNVBAGLBSA-N 1 2 211.309 1.135 10 30 BDEELO CCc1nc2ccccc2n1C[C@](C)([NH3+])C#N ZINC000062807897 172013689 /nfs/dbraw/zinc/01/36/89/172013689.db2.gz FYTBEVMBEZGHGQ-CYBMUJFWSA-N 1 2 228.299 1.840 10 30 BDEELO CNC(=O)[C@H]1CCCC[N@@H+]1[C@@H]1CCC[C@@H]1C#N ZINC000042422147 173306133 /nfs/dbraw/zinc/30/61/33/173306133.db2.gz BERIECQUSCDYMU-IJLUTSLNSA-N 1 2 235.331 1.279 10 30 BDEELO CNC(=O)[C@H]1CCCC[N@H+]1[C@@H]1CCC[C@@H]1C#N ZINC000042422147 173306134 /nfs/dbraw/zinc/30/61/34/173306134.db2.gz BERIECQUSCDYMU-IJLUTSLNSA-N 1 2 235.331 1.279 10 30 BDEELO C[C@@]([NH3+])(C#N)CCOc1cc(F)cc(F)c1 ZINC000054933867 176510306 /nfs/dbraw/zinc/51/03/06/176510306.db2.gz AXNSFTKCFNHBMY-NSHDSACASA-N 1 2 226.226 1.975 10 30 BDEELO Cc1cc(NC[C@@H]2CCC[C@@H]2O)c(C#N)c[nH+]1 ZINC000398966404 267300110 /nfs/dbraw/zinc/30/01/10/267300110.db2.gz RLXOXHQIMBOTNA-GWCFXTLKSA-N 1 2 231.299 1.257 10 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CCC(=O)C(=N)C[N@@H+](C)Cc1ccccc1 ZINC000685962116 538909169 /nfs/dbraw/zinc/90/91/69/538909169.db2.gz UUJBMVLDQAWMHU-LBPRGKRZSA-N 1 2 218.300 1.201 10 30 BDEELO C=CC(=O)[C@@H](N)C[N@@H+](C)Cc1ccccc1 ZINC000685962116 538909170 /nfs/dbraw/zinc/90/91/70/538909170.db2.gz UUJBMVLDQAWMHU-LBPRGKRZSA-N 1 2 218.300 1.201 10 30 BDEELO C=CC(=O)[C@@H](N)C[N@H+](C)Cc1ccccc1 ZINC000685962116 538909171 /nfs/dbraw/zinc/90/91/71/538909171.db2.gz UUJBMVLDQAWMHU-LBPRGKRZSA-N 1 2 218.300 1.201 10 30 BDEELO Cc1cc(N2CC[C@@](C)(O)C2)c(C#N)c(C)[nH+]1 ZINC000227594151 178117806 /nfs/dbraw/zinc/11/78/06/178117806.db2.gz QHJWXSCLKCFYKU-CYBMUJFWSA-N 1 2 231.299 1.531 10 30 BDEELO Cc1ccc(-c2nnc(NC(N)=[NH2+])s2)cc1 ZINC000027999712 178341030 /nfs/dbraw/zinc/34/10/30/178341030.db2.gz CJJPSCAQLONJKR-UHFFFAOYSA-N 1 2 233.300 1.418 10 30 BDEELO C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]([NH3+])(C#N)C1 ZINC000401758742 343218860 /nfs/dbraw/zinc/21/88/60/343218860.db2.gz ARZDGGODONZJQD-JOYOIKCWSA-N 1 2 239.319 1.484 10 30 BDEELO C(=[NH+]/CCCN1CCOCC1)\c1ccncc1 ZINC000034432585 343270893 /nfs/dbraw/zinc/27/08/93/343270893.db2.gz SUJQJLHQUGUHJV-NTCAYCPXSA-N 1 2 233.315 1.223 10 30 BDEELO Cn1cnc(C[NH2+][C@H]2CCC[C@@H]2C#N)c1 ZINC000379790738 343626261 /nfs/dbraw/zinc/62/62/61/343626261.db2.gz JESSOJCQRKWRGD-KOLCDFICSA-N 1 2 204.277 1.202 10 30 BDEELO Cn1c[nH+]c(CN[C@H]2CCC[C@@H]2C#N)c1 ZINC000379790738 343626263 /nfs/dbraw/zinc/62/62/63/343626263.db2.gz JESSOJCQRKWRGD-KOLCDFICSA-N 1 2 204.277 1.202 10 30 BDEELO Cn1cnc(C[NH2+][C@H]2CCC[C@H]2C#N)c1 ZINC000379790740 343626302 /nfs/dbraw/zinc/62/63/02/343626302.db2.gz JESSOJCQRKWRGD-ONGXEEELSA-N 1 2 204.277 1.202 10 30 BDEELO Cn1c[nH+]c(CN[C@H]2CCC[C@H]2C#N)c1 ZINC000379790740 343626304 /nfs/dbraw/zinc/62/63/04/343626304.db2.gz JESSOJCQRKWRGD-ONGXEEELSA-N 1 2 204.277 1.202 10 30 BDEELO Cc1nccc(C[NH2+][C@H]2CCCC[C@H]2C#N)n1 ZINC000054825892 344472396 /nfs/dbraw/zinc/47/23/96/344472396.db2.gz WFUYTCCTRNFOBX-AAEUAGOBSA-N 1 2 230.315 1.957 10 30 BDEELO N#Cc1ccncc1N1CCn2cc[nH+]c2C1 ZINC000135606511 344787779 /nfs/dbraw/zinc/78/77/79/344787779.db2.gz RBDAALWIHCRDQW-UHFFFAOYSA-N 1 2 225.255 1.170 10 30 BDEELO Cc1ncc(C[NH2+][C@H]2CCC[C@@H]2C#N)cn1 ZINC000309717976 347145432 /nfs/dbraw/zinc/14/54/32/347145432.db2.gz UVUQIHRAPPKMDX-NEPJUHHUSA-N 1 2 216.288 1.567 10 30 BDEELO N#CC[N@@H+](C[C@H]1CCC[C@@H](O)C1)C1CC1 ZINC000590603652 347476643 /nfs/dbraw/zinc/47/66/43/347476643.db2.gz ZOOFJBHGDDDFJY-CMPLNLGQSA-N 1 2 208.305 1.525 10 30 BDEELO N#CC[N@H+](C[C@H]1CCC[C@@H](O)C1)C1CC1 ZINC000590603652 347476646 /nfs/dbraw/zinc/47/66/46/347476646.db2.gz ZOOFJBHGDDDFJY-CMPLNLGQSA-N 1 2 208.305 1.525 10 30 BDEELO Cc1nccnc1C[NH2+][C@@H]1CCC[C@H]1C#N ZINC000598675436 349020548 /nfs/dbraw/zinc/02/05/48/349020548.db2.gz ZSHOKBBBNXQTCR-WDEREUQCSA-N 1 2 216.288 1.567 10 30 BDEELO Cc1nc2ccccc2n1C[C@@H]([NH3+])C#N ZINC000045321311 180103296 /nfs/dbraw/zinc/10/32/96/180103296.db2.gz SKQXYBOZBARCMK-VIFPVBQESA-N 1 2 200.245 1.196 10 30 BDEELO N#C[C@@H]([NH3+])COc1ccccc1Br ZINC000019665757 181056508 /nfs/dbraw/zinc/05/65/08/181056508.db2.gz FVJIUYCUXRTAPB-SSDOTTSWSA-N 1 2 241.088 1.679 10 30 BDEELO N#C[C@@H]([NH3+])Cn1ccnc1-c1ccccc1 ZINC000045322420 181056600 /nfs/dbraw/zinc/05/66/00/181056600.db2.gz COQHTHZJAXAUPU-LLVKDONJSA-N 1 2 212.256 1.401 10 30 BDEELO N#C[C@H]([NH3+])CCOc1ccc([N+](=O)[O-])cc1F ZINC000062449219 181064604 /nfs/dbraw/zinc/06/46/04/181064604.db2.gz JNLHFKQSXNKAMM-SSDOTTSWSA-N 1 2 239.206 1.354 10 30 BDEELO N#C[C@H]([NH3+])CCN1CCc2ccccc21 ZINC000062368359 181065083 /nfs/dbraw/zinc/06/50/83/181065083.db2.gz BBXWNRJWLKXZFB-LLVKDONJSA-N 1 2 201.273 1.290 10 30 BDEELO N#C[C@H]1CCC[C@H]1N1CCn2cc[nH+]c2C1 ZINC000062251879 181068501 /nfs/dbraw/zinc/06/85/01/181068501.db2.gz JAWJQYIMXHLWJF-GHMZBOCLSA-N 1 2 216.288 1.391 10 30 BDEELO N#Cc1ccc(OCCCn2cc[nH+]c2)c(N)c1 ZINC000049326978 181127336 /nfs/dbraw/zinc/12/73/36/181127336.db2.gz JGRKCDPKSSDKRY-UHFFFAOYSA-N 1 2 242.282 1.806 10 30 BDEELO N/C(=N\O)c1ccccc1Cn1cc[nH+]c1 ZINC000019507941 181180952 /nfs/dbraw/zinc/18/09/52/181180952.db2.gz SUDQHCTYNDODGH-UHFFFAOYSA-N 1 2 216.244 1.026 10 30 BDEELO N/C(CCCOCC(F)(F)F)=[NH+]\O ZINC000019482908 181182670 /nfs/dbraw/zinc/18/26/70/181182670.db2.gz STOQQOWNRMLTDQ-UHFFFAOYSA-N 1 2 200.160 1.092 10 30 BDEELO CCC[N@H+](CC)C[C@@]1(C#N)C[C@@H]1S(C)(=O)=O ZINC000685948412 538891089 /nfs/dbraw/zinc/89/10/89/538891089.db2.gz MWKZAYXKIXRCNG-QWRGUYRKSA-N 1 2 244.360 1.045 10 30 BDEELO CCC[N@@H+](CC)C[C@@]1(C#N)C[C@@H]1S(C)(=O)=O ZINC000685948412 538891090 /nfs/dbraw/zinc/89/10/90/538891090.db2.gz MWKZAYXKIXRCNG-QWRGUYRKSA-N 1 2 244.360 1.045 10 30 BDEELO CC(C)(C)n1cc(C[NH2+][C@H]2CCC[C@@H]2C#N)nn1 ZINC000232511568 357662853 /nfs/dbraw/zinc/66/28/53/357662853.db2.gz FDNKMYVMPRVPDQ-PWSUYJOCSA-N 1 2 247.346 1.815 10 30 BDEELO COC(=O)c1coc(C[NH2+][C@@H]2CCC[C@H]2C#N)c1 ZINC000130829887 358648991 /nfs/dbraw/zinc/64/89/91/358648991.db2.gz LDYZDKZLEHRFKV-JOYOIKCWSA-N 1 2 248.282 1.848 10 30 BDEELO N#C[C@]([NH3+])(CO)CCCc1ccccc1 ZINC000725256101 541332736 /nfs/dbraw/zinc/33/27/36/541332736.db2.gz TYVALQVRQMQMOB-LBPRGKRZSA-N 1 2 204.273 1.223 10 30 BDEELO N#C[C@@]([NH3+])(CO)CCCc1ccccc1 ZINC000725256098 541332944 /nfs/dbraw/zinc/33/29/44/541332944.db2.gz TYVALQVRQMQMOB-GFCCVEGCSA-N 1 2 204.273 1.223 10 30 BDEELO O=C[C@H]1CCCC[N@@H+]1Cc1ccncc1 ZINC000054237276 369061712 /nfs/dbraw/zinc/06/17/12/369061712.db2.gz KUFUZYKEUYDTIH-GFCCVEGCSA-N 1 2 204.273 1.635 10 30 BDEELO O=C[C@H]1CCCC[N@H+]1Cc1ccncc1 ZINC000054237276 369061716 /nfs/dbraw/zinc/06/17/16/369061716.db2.gz KUFUZYKEUYDTIH-GFCCVEGCSA-N 1 2 204.273 1.635 10 30 BDEELO CCn1cc[nH+]c1Cn1c(C)c(C)nc1C#N ZINC000603349406 369932723 /nfs/dbraw/zinc/93/27/23/369932723.db2.gz NBWYGTMOSBVSRE-UHFFFAOYSA-N 1 2 229.287 1.636 10 30 BDEELO CN[C@@]1(C#N)CC[N@H+](Cc2ccccc2)[C@@H]1C ZINC000306778166 372066929 /nfs/dbraw/zinc/06/69/29/372066929.db2.gz PRUCPHZUKPFQAV-TZMCWYRMSA-N 1 2 229.327 1.763 10 30 BDEELO CN[C@@]1(C#N)CC[N@@H+](Cc2ccccc2)[C@@H]1C ZINC000306778166 372066933 /nfs/dbraw/zinc/06/69/33/372066933.db2.gz PRUCPHZUKPFQAV-TZMCWYRMSA-N 1 2 229.327 1.763 10 30 BDEELO CCCNC(=O)CNc1cc(C)[nH+]c(C)c1C#N ZINC000211680314 169230145 /nfs/dbraw/zinc/23/01/45/169230145.db2.gz SFJHKFIQADTAQN-UHFFFAOYSA-N 1 2 246.314 1.508 10 30 BDEELO C=CCNC(=O)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000175600837 384801453 /nfs/dbraw/zinc/80/14/53/384801453.db2.gz KQFHQKMEGIQUQO-LLVKDONJSA-N 1 2 234.303 1.243 10 30 BDEELO C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]1([NH3+])C#N ZINC000260510424 385886141 /nfs/dbraw/zinc/88/61/41/385886141.db2.gz NZYARUVJKPPVIN-CABZTGNLSA-N 1 2 239.319 1.484 10 30 BDEELO CCCN(CC#N)C(=O)[C@@H]1CCCn2cc[nH+]c21 ZINC000175038770 134284434 /nfs/dbraw/zinc/28/44/34/134284434.db2.gz WHIUJJRXXZRMHR-LLVKDONJSA-N 1 2 246.314 1.523 10 30 BDEELO COc1cccc(C[NH2+][C@@H]2CCC[C@H]2C#N)n1 ZINC000224387345 134346262 /nfs/dbraw/zinc/34/62/62/134346262.db2.gz YZKZTZCJRACGQR-CMPLNLGQSA-N 1 2 231.299 1.872 10 30 BDEELO Cc1cc[nH+]c(N2CCN(C(C)(C)C#N)CC2)c1 ZINC000109465911 134960115 /nfs/dbraw/zinc/96/01/15/134960115.db2.gz RYYDXLGXYONHRN-UHFFFAOYSA-N 1 2 244.342 1.814 10 30 BDEELO CCNC(=O)CC[N@H+](CC#N)C1CCCC1 ZINC000078003567 135089908 /nfs/dbraw/zinc/08/99/08/135089908.db2.gz VDYFZYCDQVPKJK-UHFFFAOYSA-N 1 2 223.320 1.281 10 30 BDEELO CCNC(=O)CC[N@@H+](CC#N)C1CCCC1 ZINC000078003567 135089909 /nfs/dbraw/zinc/08/99/09/135089909.db2.gz VDYFZYCDQVPKJK-UHFFFAOYSA-N 1 2 223.320 1.281 10 30 BDEELO C=C(C)C[N@@H+]1CCCC[C@H]1c1nnc[nH]1 ZINC000121815607 135226503 /nfs/dbraw/zinc/22/65/03/135226503.db2.gz VYJVERMKUKORLP-JTQLQIEISA-N 1 2 206.293 1.908 10 30 BDEELO C=C(C)C[N@H+]1CCCC[C@H]1c1nnc[nH]1 ZINC000121815607 135226504 /nfs/dbraw/zinc/22/65/04/135226504.db2.gz VYJVERMKUKORLP-JTQLQIEISA-N 1 2 206.293 1.908 10 30 BDEELO C[Si](C)(C)C#C[C@@H](O)Nc1cccc[nH+]1 ZINC000584614063 398078133 /nfs/dbraw/zinc/07/81/33/398078133.db2.gz WMHVVFXHWOPVCL-LLVKDONJSA-N 1 2 220.348 1.693 10 30 BDEELO C=CC[NH+]1CCC([N@H+]2CCC[C@H]2C(=O)[O-])CC1 ZINC000038042597 166353245 /nfs/dbraw/zinc/35/32/45/166353245.db2.gz IVRFWAPZLAJKTD-LBPRGKRZSA-N 1 2 238.331 1.186 10 30 BDEELO C=CC[NH+]1CCC([N@@H+]2CCC[C@H]2C(=O)[O-])CC1 ZINC000038042597 166353248 /nfs/dbraw/zinc/35/32/48/166353248.db2.gz IVRFWAPZLAJKTD-LBPRGKRZSA-N 1 2 238.331 1.186 10 30 BDEELO CCNC(=O)C[N@H+](CC)[C@H]1CCCC[C@@H]1C#N ZINC000042369134 170057557 /nfs/dbraw/zinc/05/75/57/170057557.db2.gz NGIAJKJMNYUSPI-NEPJUHHUSA-N 1 2 237.347 1.527 10 30 BDEELO CCNC(=O)C[N@@H+](CC)[C@H]1CCCC[C@@H]1C#N ZINC000042369134 170057558 /nfs/dbraw/zinc/05/75/58/170057558.db2.gz NGIAJKJMNYUSPI-NEPJUHHUSA-N 1 2 237.347 1.527 10 30 BDEELO CCNC(=O)C[N@H+](CC)[C@@H]1CCCC[C@@H]1C#N ZINC000042369131 170057578 /nfs/dbraw/zinc/05/75/78/170057578.db2.gz NGIAJKJMNYUSPI-VXGBXAGGSA-N 1 2 237.347 1.527 10 30 BDEELO CCNC(=O)C[N@@H+](CC)[C@@H]1CCCC[C@@H]1C#N ZINC000042369131 170057579 /nfs/dbraw/zinc/05/75/79/170057579.db2.gz NGIAJKJMNYUSPI-VXGBXAGGSA-N 1 2 237.347 1.527 10 30 BDEELO CC[NH2+][C@@H](C#N)CCn1ncc2ccccc21 ZINC000062440780 170138281 /nfs/dbraw/zinc/13/82/81/170138281.db2.gz TUMKFYUWKOFJMP-GFCCVEGCSA-N 1 2 228.299 1.928 10 30 BDEELO N#C[C@@]1(C2CC2)CCN(c2cc[nH+]c(N)c2)C1=O ZINC000575440751 487682264 /nfs/dbraw/zinc/68/22/64/487682264.db2.gz ADNXFIKKXJJPGG-CYBMUJFWSA-N 1 2 242.282 1.151 10 30 BDEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1cnc2n1CCOC2 ZINC000722825236 711475964 /nfs/dbraw/zinc/47/59/64/711475964.db2.gz WSXSFAXQYSSYGA-JQWIXIFHSA-N 1 2 246.314 1.195 10 30 BDEELO Cc1cc(N(CC/C(N)=N/O)C(C)C)nc[nH+]1 ZINC000042529323 178102013 /nfs/dbraw/zinc/10/20/13/178102013.db2.gz YMEQSNKWGSNZBZ-UHFFFAOYSA-N 1 2 237.307 1.136 10 30 BDEELO Cc1cc(N[C@@H](C)[C@H](C)CO)c(C#N)c(C)[nH+]1 ZINC000123697058 178179221 /nfs/dbraw/zinc/17/92/21/178179221.db2.gz XSCAMAVZJXVQMF-SCZZXKLOSA-N 1 2 233.315 1.999 10 30 BDEELO Cc1[nH]c(CN[C@@H]2CCC[C@@H]2C#N)[nH+]c1C ZINC000600143484 342689714 /nfs/dbraw/zinc/68/97/14/342689714.db2.gz CNXGXHOYBXVZHR-GHMZBOCLSA-N 1 2 218.304 1.808 10 30 BDEELO C[C@@H](c1ccc(C#N)c(F)c1)n1c[nH+]cc1CO ZINC000146353804 342768260 /nfs/dbraw/zinc/76/82/60/342768260.db2.gz BOJUFUGDSVOFOY-VIFPVBQESA-N 1 2 245.257 1.995 10 30 BDEELO Cc1[nH]c2ccc(OC[C@H]3CO3)cc2[nH+]1 ZINC000164843663 342881201 /nfs/dbraw/zinc/88/12/01/342881201.db2.gz YBIGZIJBVCJGIV-VIFPVBQESA-N 1 2 204.229 1.649 10 30 BDEELO C[C@H]1C[C@](C#N)(NCc2ccccc2)C[N@@H+]1C ZINC000127129589 343234685 /nfs/dbraw/zinc/23/46/85/343234685.db2.gz NIQXGIJFAMINNF-GXTWGEPZSA-N 1 2 229.327 1.763 10 30 BDEELO C[C@H]1C[C@](C#N)(NCc2ccccc2)C[N@H+]1C ZINC000127129589 343234686 /nfs/dbraw/zinc/23/46/86/343234686.db2.gz NIQXGIJFAMINNF-GXTWGEPZSA-N 1 2 229.327 1.763 10 30 BDEELO Cc1nc(C[NH+]2CCC(C=O)CC2)cs1 ZINC000054239100 343422647 /nfs/dbraw/zinc/42/26/47/343422647.db2.gz UKMWHVJDZQXQMK-UHFFFAOYSA-N 1 2 224.329 1.862 10 30 BDEELO C=C(Cl)C[NH2+]Cc1c(C)nn(C)c1OC ZINC000131659958 344234215 /nfs/dbraw/zinc/23/42/15/344234215.db2.gz ACPJDIRVWULLPI-UHFFFAOYSA-N 1 2 229.711 1.579 10 30 BDEELO N#C[C@@H]1CCC[C@H]1[NH2+]Cc1cnns1 ZINC000306629779 344318835 /nfs/dbraw/zinc/31/88/35/344318835.db2.gz DWLPVGYWNSBPEP-IONNQARKSA-N 1 2 208.290 1.320 10 30 BDEELO CCNC(=[NH+]N)c1ccc(Br)cn1 ZINC000061871360 346170486 /nfs/dbraw/zinc/17/04/86/346170486.db2.gz MLJSFAOUMYEXRM-UHFFFAOYSA-N 1 2 243.108 1.074 10 30 BDEELO CNC(=[NH+]N)c1c(F)cccc1Br ZINC000165054853 346637021 /nfs/dbraw/zinc/63/70/21/346637021.db2.gz KJWASBOETWNHIJ-UHFFFAOYSA-N 1 2 246.083 1.428 10 30 BDEELO Cc1ccccc1N(C)CC[C@H]([NH3+])C#N ZINC000062438442 179294688 /nfs/dbraw/zinc/29/46/88/179294688.db2.gz IGMMQCCPICARRN-NSHDSACASA-N 1 2 203.289 1.672 10 30 BDEELO Cc1nccnc1C[NH2+][C@@H]1CCC[C@@H]1C#N ZINC000598675433 349020315 /nfs/dbraw/zinc/02/03/15/349020315.db2.gz ZSHOKBBBNXQTCR-GHMZBOCLSA-N 1 2 216.288 1.567 10 30 BDEELO Cc1nn(C[C@@](C)([NH3+])C#N)c(C)c1Cl ZINC000050587950 180391071 /nfs/dbraw/zinc/39/10/71/180391071.db2.gz FYFOYFLLZJXXSD-VIFPVBQESA-N 1 2 212.684 1.394 10 30 BDEELO N/C(CCCOCCCc1ccncc1)=[NH+]\O ZINC000034958566 351363926 /nfs/dbraw/zinc/36/39/26/351363926.db2.gz QHDUDJUOVIPHDQ-UHFFFAOYSA-N 1 2 237.303 1.557 10 30 BDEELO N#C[C@H]1CCCC[C@H]1[NH2+]Cc1ccno1 ZINC000231894611 351441586 /nfs/dbraw/zinc/44/15/86/351441586.db2.gz YVUVVLVAEZSPBZ-MWLCHTKSSA-N 1 2 205.261 1.847 10 30 BDEELO Cc1cc(N2CC[C@@H](O)[C@@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000230628694 352176234 /nfs/dbraw/zinc/17/62/34/352176234.db2.gz NMRMZFDRIYNOTG-LKFCYVNXSA-N 1 2 245.326 1.777 10 30 BDEELO N#C[C@@H]([NH3+])CSc1ncnc2ccccc21 ZINC000045366349 181056306 /nfs/dbraw/zinc/05/63/06/181056306.db2.gz JIXFPCDSWQLQNR-MRVPVSSYSA-N 1 2 230.296 1.573 10 30 BDEELO N#C[C@H]([NH3+])CCOc1ccc2c(c1)OCO2 ZINC000019666718 181065036 /nfs/dbraw/zinc/06/50/36/181065036.db2.gz IDILWMVZDBAHEX-MRVPVSSYSA-N 1 2 220.228 1.035 10 30 BDEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1cncnc1 ZINC000061892629 181060172 /nfs/dbraw/zinc/06/01/72/181060172.db2.gz FFCKPBJVPHPROO-QWRGUYRKSA-N 1 2 202.261 1.258 10 30 BDEELO N#C[C@@](N)(Cn1cc[nH+]c1)c1ccccc1 ZINC000045183617 181061818 /nfs/dbraw/zinc/06/18/18/181061818.db2.gz WMZBFYVJKUWWNF-GFCCVEGCSA-N 1 2 212.256 1.261 10 30 BDEELO N#Cc1ccc(C[NH2+]Cc2c[nH]cn2)cc1 ZINC000054765011 181109505 /nfs/dbraw/zinc/10/95/05/181109505.db2.gz QISRUBSORTWCEU-UHFFFAOYSA-N 1 2 212.256 1.571 10 30 BDEELO Cc1cc(NCC[C@@H](C)O)c(C#N)c(C)[nH+]1 ZINC000087975124 356382418 /nfs/dbraw/zinc/38/24/18/356382418.db2.gz PVQKMTUCQMOTBR-SECBINFHSA-N 1 2 219.288 1.753 10 30 BDEELO CC(C)(/C=N/O)/[N+](O)=C/c1ccccn1 ZINC000225397407 358240548 /nfs/dbraw/zinc/24/05/48/358240548.db2.gz BIGKVKVYWASOBD-UPAULDTKSA-O 1 2 208.241 1.141 10 30 BDEELO N#Cc1c[nH+]c(N)cc1NC12CC(C1)C2 ZINC000584632864 358316200 /nfs/dbraw/zinc/31/62/00/358316200.db2.gz LXHAXJQBZHNIDO-UHFFFAOYSA-N 1 2 200.245 1.330 10 30 BDEELO N#Cc1ccc(C[NH2+][C@@H]2CCC[C@H]2C#N)o1 ZINC000135529311 358843354 /nfs/dbraw/zinc/84/33/54/358843354.db2.gz JOMBQIZCOZYUJM-JOYOIKCWSA-N 1 2 215.256 1.933 10 30 BDEELO C[NH2+][C@]1(C#N)CCO[C@H](C(F)(F)F)C1 ZINC000306239263 359396732 /nfs/dbraw/zinc/39/67/32/359396732.db2.gz QDOUYMCYCOWTGC-NKWVEPMBSA-N 1 2 208.183 1.209 10 30 BDEELO C#C[C@H]([NH2+]C)c1ncncc1Br ZINC000306531386 360388175 /nfs/dbraw/zinc/38/81/75/360388175.db2.gz KVNBJZLKMIASNM-ZETCQYMHSA-N 1 2 226.077 1.133 10 30 BDEELO Cc1cc(NCc2nncn2C)c(C#N)c(C)[nH+]1 ZINC000156572631 371455500 /nfs/dbraw/zinc/45/55/00/371455500.db2.gz CYVZOKSDFDFTSF-UHFFFAOYSA-N 1 2 242.286 1.311 10 30 BDEELO C#C[C@@H](CC)Nc1nc[nH+]c(N)c1Cl ZINC000230024409 371636900 /nfs/dbraw/zinc/63/69/00/371636900.db2.gz QIJODMRKJMHCAH-LURJTMIESA-N 1 2 210.668 1.536 10 30 BDEELO C#C[C@@H](CC)Nc1[nH+]cnc(N)c1Cl ZINC000230024409 371636908 /nfs/dbraw/zinc/63/69/08/371636908.db2.gz QIJODMRKJMHCAH-LURJTMIESA-N 1 2 210.668 1.536 10 30 BDEELO O=C[C@@H]1[NH2+]CCc2c(F)cc(Cl)cc21 ZINC000075662388 182856774 /nfs/dbraw/zinc/85/67/74/182856774.db2.gz WTSZUUSLWLBMSM-JTQLQIEISA-N 1 2 213.639 1.865 10 30 BDEELO CCC[N@H+](CC(=O)NC)[C@H]1CCCC[C@@H]1C#N ZINC000042404824 169096375 /nfs/dbraw/zinc/09/63/75/169096375.db2.gz VDFNGCSZJYHPKN-NEPJUHHUSA-N 1 2 237.347 1.527 10 30 BDEELO CCC[N@@H+](CC(=O)NC)[C@H]1CCCC[C@@H]1C#N ZINC000042404824 169096376 /nfs/dbraw/zinc/09/63/76/169096376.db2.gz VDFNGCSZJYHPKN-NEPJUHHUSA-N 1 2 237.347 1.527 10 30 BDEELO CC(C)(C)OC(=O)[C@@]([NH3+])(CC=O)c1ccccc1 ZINC000095938149 384416344 /nfs/dbraw/zinc/41/63/44/384416344.db2.gz BDZBNDSWVJPSKK-CQSZACIVSA-N 1 2 249.310 1.771 10 30 BDEELO Cc1cc(N[C@@H]2CCC(=O)NC2)c(C#N)c(C)[nH+]1 ZINC000157436821 384450909 /nfs/dbraw/zinc/45/09/09/384450909.db2.gz VDSJRXAYIGFKGQ-SNVBAGLBSA-N 1 2 244.298 1.261 10 30 BDEELO C#CC[N@@H+](Cc1nnc(C)n1CC)C1CCCC1 ZINC000176383890 388452195 /nfs/dbraw/zinc/45/21/95/388452195.db2.gz NJKHDOMEPCLYSU-UHFFFAOYSA-N 1 2 246.358 1.984 10 30 BDEELO C#CC[N@H+](Cc1nnc(C)n1CC)C1CCCC1 ZINC000176383890 388452196 /nfs/dbraw/zinc/45/21/96/388452196.db2.gz NJKHDOMEPCLYSU-UHFFFAOYSA-N 1 2 246.358 1.984 10 30 BDEELO N/C(CCCN1CCCc2ccccc21)=[NH+]\O ZINC000019481931 132325357 /nfs/dbraw/zinc/32/53/57/132325357.db2.gz HJLKHJIWMGIRKS-UHFFFAOYSA-N 1 2 233.315 1.966 10 30 BDEELO C[C@H]1CCc2ccccc2N1C[C@H]([NH3+])C#N ZINC000045282946 132354644 /nfs/dbraw/zinc/35/46/44/132354644.db2.gz OLOYQRWTRWXYCI-CMPLNLGQSA-N 1 2 215.300 1.679 10 30 BDEELO CCn1nccc1C[NH2+][C@H]1CCC[C@@H]1C#N ZINC000163666374 135041247 /nfs/dbraw/zinc/04/12/47/135041247.db2.gz VMKXAHBCEWDVAN-PWSUYJOCSA-N 1 2 218.304 1.685 10 30 BDEELO COC(=O)c1occc1C[NH2+][C@H]1CCC[C@H]1C#N ZINC000061892385 398108188 /nfs/dbraw/zinc/10/81/88/398108188.db2.gz BNYRHSMVRHSKMP-ONGXEEELSA-N 1 2 248.282 1.848 10 30 BDEELO CC(C)NC(=O)C[N@@H+](C)[C@H]1CCCC[C@@H]1C#N ZINC000042607491 167048714 /nfs/dbraw/zinc/04/87/14/167048714.db2.gz IPNHKPDMGNSDCH-NEPJUHHUSA-N 1 2 237.347 1.525 10 30 BDEELO CC(C)NC(=O)C[N@H+](C)[C@H]1CCCC[C@@H]1C#N ZINC000042607491 167048712 /nfs/dbraw/zinc/04/87/12/167048712.db2.gz IPNHKPDMGNSDCH-NEPJUHHUSA-N 1 2 237.347 1.525 10 30 BDEELO CCN1CN(c2cc(C)[nH+]c(C)c2C#N)CC1=O ZINC000302753145 170027126 /nfs/dbraw/zinc/02/71/26/170027126.db2.gz VVMHSBLMOBWZJD-UHFFFAOYSA-N 1 2 244.298 1.196 10 30 BDEELO CC[C@H](C)[NH2+][C@]1(C#N)CN2CCC1CC2 ZINC000038064431 171348734 /nfs/dbraw/zinc/34/87/34/171348734.db2.gz KFDIQZOACAXVFB-CMPLNLGQSA-N 1 2 207.321 1.362 10 30 BDEELO C[N@@H+]1CC[C@@](C#N)(Nc2ccccc2F)C1 ZINC000061990920 173136041 /nfs/dbraw/zinc/13/60/41/173136041.db2.gz CFAGLFCFQNABMP-LBPRGKRZSA-N 1 2 219.263 1.835 10 30 BDEELO C[N@H+]1CC[C@@](C#N)(Nc2ccccc2F)C1 ZINC000061990920 173136042 /nfs/dbraw/zinc/13/60/42/173136042.db2.gz CFAGLFCFQNABMP-LBPRGKRZSA-N 1 2 219.263 1.835 10 30 BDEELO COc1ccc([C@H]([NH3+])CC#N)c(OC)c1 ZINC000071510023 175191011 /nfs/dbraw/zinc/19/10/11/175191011.db2.gz IASCVOHGPBVPFH-SNVBAGLBSA-N 1 2 206.245 1.617 10 30 BDEELO COc1ccc2c(c1OC)CC[NH2+][C@@H]2CC#N ZINC000031719469 175221636 /nfs/dbraw/zinc/22/16/36/175221636.db2.gz KSAYFZYVVFNGIK-LLVKDONJSA-N 1 2 232.283 1.804 10 30 BDEELO COc1cccc(OCC[C@@H]([NH3+])C#N)c1 ZINC000019666554 175283322 /nfs/dbraw/zinc/28/33/22/175283322.db2.gz HKILZIZGABIMRU-SECBINFHSA-N 1 2 206.245 1.315 10 30 BDEELO Cc1cnc(C[NH2+][C@H]2CCCC[C@H]2C#N)cn1 ZINC000061321037 640952542 /nfs/dbraw/zinc/95/25/42/640952542.db2.gz VLOAJXZDYTUFOB-AAEUAGOBSA-N 1 2 230.315 1.957 10 30 BDEELO Cc1cc(C[NH2+][C@H]2CCC[C@@H]2C#N)on1 ZINC000054828000 178040285 /nfs/dbraw/zinc/04/02/85/178040285.db2.gz FQFZOJMEKUGSMV-KOLCDFICSA-N 1 2 205.261 1.765 10 30 BDEELO N[NH+]=C(N)c1cscc1Br ZINC000306426700 398190696 /nfs/dbraw/zinc/19/06/96/398190696.db2.gz BGTLNGWBEBPIDY-UHFFFAOYSA-N 1 2 220.095 1.090 10 30 BDEELO Cc1cc(N2C[C@@H](C)[C@H](CO)C2)c(C#N)c(C)[nH+]1 ZINC000302728458 178121382 /nfs/dbraw/zinc/12/13/82/178121382.db2.gz QMSKWCCJWQDGKU-SKDRFNHKSA-N 1 2 245.326 1.635 10 30 BDEELO Cc1[nH]c2ccc(OC[C@@H]3CO3)cc2[nH+]1 ZINC000164843543 342881224 /nfs/dbraw/zinc/88/12/24/342881224.db2.gz YBIGZIJBVCJGIV-SECBINFHSA-N 1 2 204.229 1.649 10 30 BDEELO N#C[C@H]1CCCC[C@H]1[NH2+]Cc1cnns1 ZINC000400245435 344444839 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/nfs/dbraw/zinc/49/53/55/351495355.db2.gz ANVZJBBXWGHHJL-CHWSQXEVSA-N 1 2 216.284 1.847 10 30 BDEELO Cc1cc(N(C)C[C@H](O)C2CC2)c(C#N)c(C)[nH+]1 ZINC000301801759 188415195 /nfs/dbraw/zinc/41/51/95/188415195.db2.gz WHGAXNBKFYAILM-AWEZNQCLSA-N 1 2 245.326 1.777 10 30 BDEELO COc1ccc(OCCCC/C(N)=[NH+]/O)cc1 ZINC000049580354 188480890 /nfs/dbraw/zinc/48/08/90/188480890.db2.gz KMMAUGWHVXMXEI-UHFFFAOYSA-N 1 2 238.287 1.991 10 30 BDEELO COC(=O)C1=C(O)C=C([NH2+]C2CC2)CC1(C)C ZINC000606303528 353858869 /nfs/dbraw/zinc/85/88/69/353858869.db2.gz RFGIXHDJWCKGOA-LLVKDONJSA-N 1 2 237.299 1.411 10 30 BDEELO N#C[C@@H]([NH2+]C[C@@H]1CCCO1)C1CCOCC1 ZINC000052178786 181057313 /nfs/dbraw/zinc/05/73/13/181057313.db2.gz HTRGQYDYYUVVFW-NWDGAFQWSA-N 1 2 224.304 1.074 10 30 BDEELO N#C[C@@H]([NH3+])COc1ccc(Br)cc1 ZINC000019665769 181056470 /nfs/dbraw/zinc/05/64/70/181056470.db2.gz HVQCILIXMFBAON-MRVPVSSYSA-N 1 2 241.088 1.679 10 30 BDEELO N#C[C@@H]([NH3+])CSc1ccc(F)c(F)c1 ZINC000045332989 181056621 /nfs/dbraw/zinc/05/66/21/181056621.db2.gz XZJVBBAXPHWPON-ZCFIWIBFSA-N 1 2 214.240 1.908 10 30 BDEELO N#C[C@H]([NH3+])CSc1ncnc2ccccc21 ZINC000045366351 181064674 /nfs/dbraw/zinc/06/46/74/181064674.db2.gz JIXFPCDSWQLQNR-QMMMGPOBSA-N 1 2 230.296 1.573 10 30 BDEELO N#C[C@H]([NH3+])Cn1ccnc1-c1cccs1 ZINC000045323112 181065341 /nfs/dbraw/zinc/06/53/41/181065341.db2.gz FQGJOMASMMZTLG-QMMMGPOBSA-N 1 2 218.285 1.462 10 30 BDEELO N#C[C@@H]1CCCC[C@H]1[N@H+]1CCC[C@@H]1C(N)=O ZINC000037146809 181058598 /nfs/dbraw/zinc/05/85/98/181058598.db2.gz NKFBEFUTGNOBRJ-HBNTYKKESA-N 1 2 221.304 1.018 10 30 BDEELO N#C[C@@H]1CCCC[C@H]1[N@@H+]1CCC[C@@H]1C(N)=O ZINC000037146809 181058599 /nfs/dbraw/zinc/05/85/99/181058599.db2.gz NKFBEFUTGNOBRJ-HBNTYKKESA-N 1 2 221.304 1.018 10 30 BDEELO N#C[C@@H]1CCC[C@H]1[NH2+]Cc1cscn1 ZINC000061892747 181061120 /nfs/dbraw/zinc/06/11/20/181061120.db2.gz GKYXSGFXKWCRLG-WCBMZHEXSA-N 1 2 207.302 1.925 10 30 BDEELO N#C[C@@](N)(C[NH+]1CCCC1)c1ccccc1 ZINC000045178847 181061763 /nfs/dbraw/zinc/06/17/63/181061763.db2.gz AYMRUMVTUJSIPG-CYBMUJFWSA-N 1 2 215.300 1.460 10 30 BDEELO N#C[C@H]1CCCC[C@H]1[N@H+]1CCC[C@@H]1C(N)=O ZINC000037146811 181069302 /nfs/dbraw/zinc/06/93/02/181069302.db2.gz NKFBEFUTGNOBRJ-GMTAPVOTSA-N 1 2 221.304 1.018 10 30 BDEELO N#C[C@H]1CCCC[C@H]1[N@@H+]1CCC[C@@H]1C(N)=O ZINC000037146811 181069303 /nfs/dbraw/zinc/06/93/03/181069303.db2.gz NKFBEFUTGNOBRJ-GMTAPVOTSA-N 1 2 221.304 1.018 10 30 BDEELO N#C[C@H]1CCC[C@H]1[NH2+]Cc1ccncn1 ZINC000061892594 181069986 /nfs/dbraw/zinc/06/99/86/181069986.db2.gz PAERYZNKDADVTQ-MWLCHTKSSA-N 1 2 202.261 1.258 10 30 BDEELO N#Cc1ccc(NCCCn2cc[nH+]c2)c(N)c1 ZINC000035674438 181121370 /nfs/dbraw/zinc/12/13/70/181121370.db2.gz XPULRBHVJCWEFB-UHFFFAOYSA-N 1 2 241.298 1.839 10 30 BDEELO N/C(=N\O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000019439276 181180925 /nfs/dbraw/zinc/18/09/25/181180925.db2.gz BBVFTVYELNTMMH-UHFFFAOYSA-N 1 2 216.244 1.026 10 30 BDEELO C=CC[C@@]([NH3+])(C(=O)OC)c1ccccc1 ZINC000034599914 356702464 /nfs/dbraw/zinc/70/24/64/356702464.db2.gz AYOWYFPOPCENBC-LBPRGKRZSA-N 1 2 205.257 1.590 10 30 BDEELO C=CC[N@@H+]1C[C@@H](OC)C[C@@H]1c1nc(C)no1 ZINC000189339643 357629488 /nfs/dbraw/zinc/62/94/88/357629488.db2.gz OABCESQHDFJTLG-VHSXEESVSA-N 1 2 223.276 1.326 10 30 BDEELO C=CC[N@H+]1C[C@@H](OC)C[C@@H]1c1nc(C)no1 ZINC000189339643 357629490 /nfs/dbraw/zinc/62/94/90/357629490.db2.gz OABCESQHDFJTLG-VHSXEESVSA-N 1 2 223.276 1.326 10 30 BDEELO CC(C)(C)n1cc(C[NH2+][C@@H]2CCC[C@H]2C#N)nn1 ZINC000232511300 357662925 /nfs/dbraw/zinc/66/29/25/357662925.db2.gz FDNKMYVMPRVPDQ-CMPLNLGQSA-N 1 2 247.346 1.815 10 30 BDEELO C=C[C@H]([NH2+]CC1C[C@H](C)O[C@@H](C)C1)C(=O)OC ZINC000619704690 363722652 /nfs/dbraw/zinc/72/26/52/363722652.db2.gz XSTMMWBOMPBSOK-NHCYSSNCSA-N 1 2 241.331 1.507 10 30 BDEELO CCn1c[nH+]cc1[C@@H]1CCC[C@@H](C=O)O1 ZINC000306563022 360439854 /nfs/dbraw/zinc/43/98/54/360439854.db2.gz PCWSIZCBZVOOHE-ONGXEEELSA-N 1 2 208.261 1.712 10 30 BDEELO N#C[C@H]([NH3+])CSc1ccc(Cl)cn1 ZINC000070615701 361631521 /nfs/dbraw/zinc/63/15/21/361631521.db2.gz RQCNMVJMIKAYLG-ZETCQYMHSA-N 1 2 213.693 1.678 10 30 BDEELO Cn1ccc(C[NH2+][C@@H]2CCCC[C@@H]2C#N)n1 ZINC000124741997 371227940 /nfs/dbraw/zinc/22/79/40/371227940.db2.gz QOMQMEXHGHXZAL-ZYHUDNBSSA-N 1 2 218.304 1.592 10 30 BDEELO Cn1ccc(C[NH2+][C@H]2CCCC[C@@H]2C#N)n1 ZINC000124742189 371228303 /nfs/dbraw/zinc/22/83/03/371228303.db2.gz QOMQMEXHGHXZAL-PWSUYJOCSA-N 1 2 218.304 1.592 10 30 BDEELO C#C[C@H](CC)Nc1nc[nH+]c(N)c1Cl ZINC000230024413 371636216 /nfs/dbraw/zinc/63/62/16/371636216.db2.gz QIJODMRKJMHCAH-ZCFIWIBFSA-N 1 2 210.668 1.536 10 30 BDEELO C#C[C@H](CC)Nc1[nH+]cnc(N)c1Cl ZINC000230024413 371636220 /nfs/dbraw/zinc/63/62/20/371636220.db2.gz QIJODMRKJMHCAH-ZCFIWIBFSA-N 1 2 210.668 1.536 10 30 BDEELO N#CC[C@@H]1CC[N@H+](Cc2nccs2)C1 ZINC000306579690 372039248 /nfs/dbraw/zinc/03/92/48/372039248.db2.gz NNPOXHTWCIKPGH-SECBINFHSA-N 1 2 207.302 1.879 10 30 BDEELO N#CC[C@@H]1CC[N@@H+](Cc2nccs2)C1 ZINC000306579690 372039255 /nfs/dbraw/zinc/03/92/55/372039255.db2.gz NNPOXHTWCIKPGH-SECBINFHSA-N 1 2 207.302 1.879 10 30 BDEELO CCC[NH2+]C1(C#N)CCC2(CC1)OCCO2 ZINC000020380195 169253916 /nfs/dbraw/zinc/25/39/16/169253916.db2.gz XIGPRFGXQGHVLX-UHFFFAOYSA-N 1 2 224.304 1.565 10 30 BDEELO CCCN[C@](C)(C#N)CN(C)Cc1[nH+]ccn1C ZINC000062319636 169292760 /nfs/dbraw/zinc/29/27/60/169292760.db2.gz VYDQXFVOJUMMQB-CYBMUJFWSA-N 1 2 249.362 1.134 10 30 BDEELO CNC(=[NH+]N)c1cc(Cl)sc1Cl ZINC000234514290 384196509 /nfs/dbraw/zinc/19/65/09/384196509.db2.gz CEKZEFYGQZGBQI-UHFFFAOYSA-N 1 2 224.116 1.895 10 30 BDEELO Cc1cc(NCCC(=O)N(C)C)c(C#N)c(C)[nH+]1 ZINC000157422434 384449162 /nfs/dbraw/zinc/44/91/62/384449162.db2.gz LRBWBFXMMUTNSB-UHFFFAOYSA-N 1 2 246.314 1.460 10 30 BDEELO O/N=C/c1cccc[n+]1Cc1ccccc1 ZINC000005352805 385198948 /nfs/dbraw/zinc/19/89/48/385198948.db2.gz XUFIVYXNMKNXSC-UHFFFAOYSA-O 1 2 213.260 1.831 10 30 BDEELO COc1c(C[NH2+][C@H]2CCC[C@H]2C#N)c(C)nn1C ZINC000168913880 385391072 /nfs/dbraw/zinc/39/10/72/385391072.db2.gz CIBKKHKMYKFDBB-JQWIXIFHSA-N 1 2 248.330 1.519 10 30 BDEELO C[C@@H]1C[C@](N)(C#N)C[N@@H+]1Cc1ccccc1 ZINC000260725042 385944596 /nfs/dbraw/zinc/94/45/96/385944596.db2.gz KNRCJCOLBHUZBW-YPMHNXCESA-N 1 2 215.300 1.502 10 30 BDEELO C[C@@H]1C[C@](N)(C#N)C[N@H+]1Cc1ccccc1 ZINC000260725042 385944601 /nfs/dbraw/zinc/94/46/01/385944601.db2.gz KNRCJCOLBHUZBW-YPMHNXCESA-N 1 2 215.300 1.502 10 30 BDEELO Cc1cc(N2CC[C@H](CCO)C2)c(C#N)c[nH+]1 ZINC000398947380 386207545 /nfs/dbraw/zinc/20/75/45/386207545.db2.gz BSTJUBPOBPXDQQ-LLVKDONJSA-N 1 2 231.299 1.470 10 30 BDEELO Cc1cc(NC[C@H](O)C(C)(C)C)c(C#N)c[nH+]1 ZINC000399001569 386504836 /nfs/dbraw/zinc/50/48/36/386504836.db2.gz SQFWYDDWCUBEAH-LBPRGKRZSA-N 1 2 233.315 1.503 10 30 BDEELO CCN(C)C(=O)CNc1cc(C)[nH+]c(C)c1C#N ZINC000229573971 386662476 /nfs/dbraw/zinc/66/24/76/386662476.db2.gz KYIZWFDVQDELJF-UHFFFAOYSA-N 1 2 246.314 1.460 10 30 BDEELO CCOC(=O)C[N@@H+]1C[C@@H](C)C(=NO)C[C@H]1C ZINC000254849677 388378273 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ZINC000123697268 178185257 /nfs/dbraw/zinc/18/52/57/178185257.db2.gz XSCAMAVZJXVQMF-PSASIEDQSA-N 1 2 233.315 1.999 10 30 BDEELO Cc1cc2ncc([C@H](C)[NH2+]CCC#N)c(C)n2n1 ZINC000020200200 178303928 /nfs/dbraw/zinc/30/39/28/178303928.db2.gz USCKVKUGKBJFFG-JTQLQIEISA-N 1 2 243.314 1.910 10 30 BDEELO Cc1c[nH]c(CN[C@H]2CCC[C@@H]2C#N)[nH+]1 ZINC000600143405 342689773 /nfs/dbraw/zinc/68/97/73/342689773.db2.gz BMMQEVHDWCPJDA-ZJUUUORDSA-N 1 2 204.277 1.500 10 30 BDEELO Cc1c[nH]c(C[NH2+][C@H]2CCC[C@@H]2C#N)n1 ZINC000600143405 342689774 /nfs/dbraw/zinc/68/97/74/342689774.db2.gz BMMQEVHDWCPJDA-ZJUUUORDSA-N 1 2 204.277 1.500 10 30 BDEELO N#Cc1c(F)ccc([C@H]2CCC[NH2+]2)c1O ZINC000072201912 343068723 /nfs/dbraw/zinc/06/87/23/343068723.db2.gz WWXWBJAULXYOCK-SNVBAGLBSA-N 1 2 206.220 1.827 10 30 BDEELO Cc1cc(C#N)ccc1C[N@@H+]1CCOC[C@@H]1CO ZINC000165510535 343532083 /nfs/dbraw/zinc/53/20/83/343532083.db2.gz VCPBEKDVFPQSRV-AWEZNQCLSA-N 1 2 246.310 1.060 10 30 BDEELO Cc1cc(C#N)ccc1C[N@H+]1CCOC[C@@H]1CO ZINC000165510535 343532085 /nfs/dbraw/zinc/53/20/85/343532085.db2.gz VCPBEKDVFPQSRV-AWEZNQCLSA-N 1 2 246.310 1.060 10 30 BDEELO Cc1nc(N2CCC[C@H](C=O)C2)cc[nH+]1 ZINC000054937737 343663352 /nfs/dbraw/zinc/66/33/52/343663352.db2.gz CMFLNRAYVIEHBH-JTQLQIEISA-N 1 2 205.261 1.200 10 30 BDEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1cnns1 ZINC000306629778 344318866 /nfs/dbraw/zinc/31/88/66/344318866.db2.gz DWLPVGYWNSBPEP-CBAPKCEASA-N 1 2 208.290 1.320 10 30 BDEELO Cc1cccc(OC[C@](C)([NH3+])C#N)c1C ZINC000045210705 179172196 /nfs/dbraw/zinc/17/21/96/179172196.db2.gz UCNNDHUIZXDDNG-GFCCVEGCSA-N 1 2 204.273 1.923 10 30 BDEELO CC(C)n1cc(C[NH2+][C@H]2CCC[C@@H]2C#N)nn1 ZINC000310185435 347241273 /nfs/dbraw/zinc/24/12/73/347241273.db2.gz YIRZTRFGXAUJQE-PWSUYJOCSA-N 1 2 233.319 1.641 10 30 BDEELO Cc1cc(N[C@H]2CCC[C@@H](O)C2)c(C#N)c[nH+]1 ZINC000591817879 347700622 /nfs/dbraw/zinc/70/06/22/347700622.db2.gz PJUSBTVKUIDIIZ-NWDGAFQWSA-N 1 2 231.299 1.399 10 30 BDEELO Cc1nccnc1C[NH2+][C@H]1CCCC[C@@H]1C#N ZINC000598672507 349019672 /nfs/dbraw/zinc/01/96/72/349019672.db2.gz ABBGURMMRFLMRA-NEPJUHHUSA-N 1 2 230.315 1.957 10 30 BDEELO Cc1nc2ccccc2n1CC[C@H]([NH3+])C#N ZINC000062439953 180102632 /nfs/dbraw/zinc/10/26/32/180102632.db2.gz NRKGGQGSIDFWQH-JTQLQIEISA-N 1 2 214.272 1.586 10 30 BDEELO C[N@@H+]1CCOC[C@H]1c1ccc(C#N)cc1 ZINC000616641099 351146864 /nfs/dbraw/zinc/14/68/64/351146864.db2.gz ACNBYGFXFGJDHH-LBPRGKRZSA-N 1 2 202.257 1.561 10 30 BDEELO C[N@H+]1CCOC[C@H]1c1ccc(C#N)cc1 ZINC000616641099 351146865 /nfs/dbraw/zinc/14/68/65/351146865.db2.gz ACNBYGFXFGJDHH-LBPRGKRZSA-N 1 2 202.257 1.561 10 30 BDEELO N#C[C@@H]1OCCC[C@H]1[NH2+]Cc1ccccc1 ZINC000307139182 351494991 /nfs/dbraw/zinc/49/49/91/351494991.db2.gz ANVZJBBXWGHHJL-OLZOCXBDSA-N 1 2 216.284 1.847 10 30 BDEELO N#CN=CNc1cccc(-c2c[nH]c[nH+]2)c1 ZINC000027302721 181025897 /nfs/dbraw/zinc/02/58/97/181025897.db2.gz XLMBSFCAWMVQRC-UHFFFAOYSA-N 1 2 211.228 1.998 10 30 BDEELO N#CNC(=[NH2+])CCSCc1csc(N)n1 ZINC000027985328 181026357 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/nfs/dbraw/zinc/05/65/92/181056592.db2.gz HERTWVSYDSNRHV-SNVBAGLBSA-N 1 2 213.240 1.464 10 30 BDEELO N#C[C@H]1CCCC[C@H]1[N@H+]1CCCC[C@@H]1C(N)=O ZINC000042404912 181069116 /nfs/dbraw/zinc/06/91/16/181069116.db2.gz TXFBIMHKOAGCHI-IJLUTSLNSA-N 1 2 235.331 1.409 10 30 BDEELO N#C[C@H]1CCCC[C@H]1[N@@H+]1CCCC[C@@H]1C(N)=O ZINC000042404912 181069118 /nfs/dbraw/zinc/06/91/18/181069118.db2.gz TXFBIMHKOAGCHI-IJLUTSLNSA-N 1 2 235.331 1.409 10 30 BDEELO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1ccncn1 ZINC000061892595 181069210 /nfs/dbraw/zinc/06/92/10/181069210.db2.gz PAERYZNKDADVTQ-KOLCDFICSA-N 1 2 202.261 1.258 10 30 BDEELO N#Cc1ccccc1NC(=O)[C@H]1CSC[NH2+]1 ZINC000019801911 181147878 /nfs/dbraw/zinc/14/78/78/181147878.db2.gz ULTJCTRVSOEYML-SNVBAGLBSA-N 1 2 233.296 1.159 10 30 BDEELO N#Cc1ccccc1NC(=O)[C@@H]1CSC[NH2+]1 ZINC000019801910 181148124 /nfs/dbraw/zinc/14/81/24/181148124.db2.gz ULTJCTRVSOEYML-JTQLQIEISA-N 1 2 233.296 1.159 10 30 BDEELO N/C(CCCOCc1ccccc1)=[NH+]\O ZINC000019515081 181182084 /nfs/dbraw/zinc/18/20/84/181182084.db2.gz CQQUJOTWIQILAO-UHFFFAOYSA-N 1 2 208.261 1.730 10 30 BDEELO N/C(CCCn1cnc2ccccc21)=[NH+]\O ZINC000019431399 181182935 /nfs/dbraw/zinc/18/29/35/181182935.db2.gz FZALNAUOWLTHOK-UHFFFAOYSA-N 1 2 218.260 1.563 10 30 BDEELO CC(C)[C@]1(C#N)CCN(c2cc[nH+]c(N)c2)C1=O ZINC000584634035 358318372 /nfs/dbraw/zinc/31/83/72/358318372.db2.gz ZQTKKEQVXRGZBY-CYBMUJFWSA-N 1 2 244.298 1.397 10 30 BDEELO N#C[C@@H]1CCC[C@H]1[NH2+]Cc1ccc(CO)o1 ZINC000081556209 370893381 /nfs/dbraw/zinc/89/33/81/370893381.db2.gz KYNHAYNUDWESJJ-JOYOIKCWSA-N 1 2 220.272 1.554 10 30 BDEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1ccns1 ZINC000404418056 369428106 /nfs/dbraw/zinc/42/81/06/369428106.db2.gz PTTADZTWCUPQQV-WPRPVWTQSA-N 1 2 207.302 1.925 10 30 BDEELO OCCC#Cc1cccc(C[NH+]2CCOCC2)c1 ZINC000049615637 183042136 /nfs/dbraw/zinc/04/21/36/183042136.db2.gz YVMPLACIHIDLAX-UHFFFAOYSA-N 1 2 245.322 1.253 10 30 BDEELO C#C[C@H]([NH2+]C)c1c(Br)cnn1C ZINC000575485115 387254984 /nfs/dbraw/zinc/25/49/84/387254984.db2.gz ZKRZHKTUEOZICL-ZETCQYMHSA-N 1 2 228.093 1.076 10 30 BDEELO N#Cc1c[nH]c2c(O)ccc(CC[NH3+])c2c1=O ZINC000095937938 388792209 /nfs/dbraw/zinc/79/22/09/388792209.db2.gz KVBSLFJDSJHHDC-UHFFFAOYSA-N 1 2 229.239 1.019 10 30 BDEELO Cc1cc(N2CC[C@H]([C@@H](C)O)C2)c(C#N)c(C)[nH+]1 ZINC000167735486 134153694 /nfs/dbraw/zinc/15/36/94/134153694.db2.gz FHGRHFNCGIVFKT-NEPJUHHUSA-N 1 2 245.326 1.777 10 30 BDEELO COc1cccc(C[NH2+][C@H]2CCC[C@H]2C#N)n1 ZINC000224387393 134346271 /nfs/dbraw/zinc/34/62/71/134346271.db2.gz YZKZTZCJRACGQR-JQWIXIFHSA-N 1 2 231.299 1.872 10 30 BDEELO CC(C)C(=O)N[C@H]1CCC[N@H+](CC2(C#N)CC2)C1 ZINC000408110911 134395219 /nfs/dbraw/zinc/39/52/19/134395219.db2.gz WPBCDGLCCRNVCC-LBPRGKRZSA-N 1 2 249.358 1.527 10 30 BDEELO CC(C)C(=O)N[C@H]1CCC[N@@H+](CC2(C#N)CC2)C1 ZINC000408110911 134395220 /nfs/dbraw/zinc/39/52/20/134395220.db2.gz WPBCDGLCCRNVCC-LBPRGKRZSA-N 1 2 249.358 1.527 10 30 BDEELO C[C@H](C#N)[N@@H+]1CCC[C@@H]1[C@@H]1CCCC[C@H]1O ZINC000253097025 135120847 /nfs/dbraw/zinc/12/08/47/135120847.db2.gz RDUFOWWUTZMDJZ-YVECIDJPSA-N 1 2 222.332 1.914 10 30 BDEELO C[C@H](C#N)[N@H+]1CCC[C@@H]1[C@@H]1CCCC[C@H]1O ZINC000253097025 135120849 /nfs/dbraw/zinc/12/08/49/135120849.db2.gz RDUFOWWUTZMDJZ-YVECIDJPSA-N 1 2 222.332 1.914 10 30 BDEELO Cc1cc(N2CCCC[C@H]2C=O)cc[nH+]1 ZINC000229587982 397768132 /nfs/dbraw/zinc/76/81/32/397768132.db2.gz BZTNMENVUYBZAV-LBPRGKRZSA-N 1 2 204.273 1.948 10 30 BDEELO C#CC[NH2+][C@@H](c1cccs1)c1nccn1C ZINC000037184839 166190279 /nfs/dbraw/zinc/19/02/79/166190279.db2.gz MCRAKJCPDMHYFH-NSHDSACASA-N 1 2 231.324 1.794 10 30 BDEELO C(#Cc1ccccc1)CN[C@@H]1C[NH+]2CCC1CC2 ZINC000051814080 166226233 /nfs/dbraw/zinc/22/62/33/166226233.db2.gz FULQQMWKVAHCBL-MRXNPFEDSA-N 1 2 240.350 1.722 10 30 BDEELO CC(C)C[NH2+][C@@]1(C#N)CN2CCC1CC2 ZINC000037939265 167011624 /nfs/dbraw/zinc/01/16/24/167011624.db2.gz DXFLGKQIBFEMIY-LBPRGKRZSA-N 1 2 207.321 1.220 10 30 BDEELO CC(C)C[NH2+][C@]1(C#N)CN2CCC1CC2 ZINC000037939264 167015713 /nfs/dbraw/zinc/01/57/13/167015713.db2.gz DXFLGKQIBFEMIY-GFCCVEGCSA-N 1 2 207.321 1.220 10 30 BDEELO COC(=O)[C@@H](C)NC1=[NH+]C2(CCCC2)CS1 ZINC000053066078 173665497 /nfs/dbraw/zinc/66/54/97/173665497.db2.gz BBMDQHMHUKVYQH-MRVPVSSYSA-N 1 2 242.344 1.553 10 30 BDEELO C=C1CCN(C(=O)[C@@H]2CC(F)(F)C[NH2+]2)CC1 ZINC000201502268 487685941 /nfs/dbraw/zinc/68/59/41/487685941.db2.gz GURSZYCYPPDDFW-VIFPVBQESA-N 1 2 230.258 1.162 10 30 BDEELO Cc1cc(NC[C@H]2CCC[C@H]2O)c(C#N)c[nH+]1 ZINC000398966409 267299867 /nfs/dbraw/zinc/29/98/67/267299867.db2.gz RLXOXHQIMBOTNA-ZWNOBZJWSA-N 1 2 231.299 1.257 10 30 BDEELO C#CC[NH+]1CCN(c2ccc(C)c(C#N)n2)CC1 ZINC000302675822 323313879 /nfs/dbraw/zinc/31/38/79/323313879.db2.gz UHLYIDRMAYOSLA-UHFFFAOYSA-N 1 2 240.310 1.017 10 30 BDEELO C=C1CN(CC(F)(F)C[NH2+]C2CC2)C1 ZINC000685958243 538905253 /nfs/dbraw/zinc/90/52/53/538905253.db2.gz VKHKZOJMHHDRFU-UHFFFAOYSA-N 1 2 202.248 1.246 10 30 BDEELO Cc1nc(CNc2cc(C)[nH+]c(C)c2C#N)no1 ZINC000227593793 178176322 /nfs/dbraw/zinc/17/63/22/178176322.db2.gz SNEVWTXSIODTJF-UHFFFAOYSA-N 1 2 243.270 1.874 10 30 BDEELO Cc1cc(SC[C@@](C)([NH3+])C#N)n(C)n1 ZINC000052311775 178218452 /nfs/dbraw/zinc/21/84/52/178218452.db2.gz JZRJQRSHZPYKTD-VIFPVBQESA-N 1 2 210.306 1.062 10 30 BDEELO Cc1c[nH]c(CN[C@@H]2CCC[C@H]2C#N)[nH+]1 ZINC000600143403 342689738 /nfs/dbraw/zinc/68/97/38/342689738.db2.gz BMMQEVHDWCPJDA-VHSXEESVSA-N 1 2 204.277 1.500 10 30 BDEELO Cc1c[nH]c(C[NH2+][C@@H]2CCC[C@H]2C#N)n1 ZINC000600143403 342689739 /nfs/dbraw/zinc/68/97/39/342689739.db2.gz BMMQEVHDWCPJDA-VHSXEESVSA-N 1 2 204.277 1.500 10 30 BDEELO Cn1ccnc1C[NH2+][C@H]1CCCC[C@@H]1C#N ZINC000070853307 343514829 /nfs/dbraw/zinc/51/48/29/343514829.db2.gz AIRDFUZDSKQRIO-MNOVXSKESA-N 1 2 218.304 1.592 10 30 BDEELO Cn1cc[nH+]c1CN[C@H]1CCCC[C@@H]1C#N ZINC000070853307 343514830 /nfs/dbraw/zinc/51/48/30/343514830.db2.gz AIRDFUZDSKQRIO-MNOVXSKESA-N 1 2 218.304 1.592 10 30 BDEELO C=C(Br)C[N@@H+]1CCC[C@H](C=O)C1 ZINC000054218742 343657156 /nfs/dbraw/zinc/65/71/56/343657156.db2.gz XUTBGURDSWUNPR-VIFPVBQESA-N 1 2 232.121 1.806 10 30 BDEELO C=C(Br)C[N@H+]1CCC[C@H](C=O)C1 ZINC000054218742 343657158 /nfs/dbraw/zinc/65/71/58/343657158.db2.gz XUTBGURDSWUNPR-VIFPVBQESA-N 1 2 232.121 1.806 10 30 BDEELO C=CCN(CC=C)c1cc(NC)[nH+]cn1 ZINC000409428466 343803767 /nfs/dbraw/zinc/80/37/67/343803767.db2.gz FWDKIZPDHPIPNP-UHFFFAOYSA-N 1 2 204.277 1.697 10 30 BDEELO C=CCN(CC=C)c1cc(NC)nc[nH+]1 ZINC000409428466 343803769 /nfs/dbraw/zinc/80/37/69/343803769.db2.gz FWDKIZPDHPIPNP-UHFFFAOYSA-N 1 2 204.277 1.697 10 30 BDEELO N#C[C@H]1CCC[C@H]1[NH2+]Cc1cnns1 ZINC000306629780 344319058 /nfs/dbraw/zinc/31/90/58/344319058.db2.gz DWLPVGYWNSBPEP-VXNVDRBHSA-N 1 2 208.290 1.320 10 30 BDEELO N#C[C@H]1CCCC[C@@H]1[NH2+]Cc1cnns1 ZINC000400245438 344444843 /nfs/dbraw/zinc/44/48/43/344444843.db2.gz SOOMVKCRTBMLQV-SCZZXKLOSA-N 1 2 222.317 1.710 10 30 BDEELO Cn1ncc(Cl)c1C[NH2+][C@H]1CCC[C@@H]1C#N ZINC000335622050 345426683 /nfs/dbraw/zinc/42/66/83/345426683.db2.gz FAKAAHKHZGPHQK-SCZZXKLOSA-N 1 2 238.722 1.855 10 30 BDEELO Cc1ccccc1N(C)C[C@@](C)([NH3+])C#N ZINC000049989326 179294946 /nfs/dbraw/zinc/29/49/46/179294946.db2.gz XICLFSRJBMFJCK-LBPRGKRZSA-N 1 2 203.289 1.672 10 30 BDEELO CCc1nnc(C[N@@H+]2CCC[C@@H](CC#N)C2)n1C ZINC000595616743 348289247 /nfs/dbraw/zinc/28/92/47/348289247.db2.gz XDCFLUMHGUMSLS-NSHDSACASA-N 1 2 247.346 1.503 10 30 BDEELO CCc1nnc(C[N@H+]2CCC[C@@H](CC#N)C2)n1C ZINC000595616743 348289249 /nfs/dbraw/zinc/28/92/49/348289249.db2.gz XDCFLUMHGUMSLS-NSHDSACASA-N 1 2 247.346 1.503 10 30 BDEELO Cc1ncc(C[NH2+][C@H]2CCC[C@H]2C#N)n1C ZINC000597083535 348659490 /nfs/dbraw/zinc/65/94/90/348659490.db2.gz RQHOSPMSJIIKHB-JQWIXIFHSA-N 1 2 218.304 1.510 10 30 BDEELO C/C(=N\O)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000098210080 191061743 /nfs/dbraw/zinc/06/17/43/191061743.db2.gz XHJCYRIQWZMLHM-MBFWDRTGSA-N 1 2 234.299 1.738 10 30 BDEELO C/C(=N\O)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000098210080 191061746 /nfs/dbraw/zinc/06/17/46/191061746.db2.gz XHJCYRIQWZMLHM-MBFWDRTGSA-N 1 2 234.299 1.738 10 30 BDEELO Cn1ccc(C[NH2+][C@H]2CCC[C@@H]2C#N)n1 ZINC000124763973 350713041 /nfs/dbraw/zinc/71/30/41/350713041.db2.gz KGOJRGUYVRZLLK-KOLCDFICSA-N 1 2 204.277 1.202 10 30 BDEELO Cc1cc(N)nc(SC[C@H](C)C#N)[nH+]1 ZINC000306706575 350854018 /nfs/dbraw/zinc/85/40/18/350854018.db2.gz LUSRVIVNHXEUPQ-ZCFIWIBFSA-N 1 2 208.290 1.619 10 30 BDEELO N/C(CCCOCCc1ccccn1)=[NH+]\O ZINC000034958507 351364485 /nfs/dbraw/zinc/36/44/85/351364485.db2.gz GKJVOFXGTDLMEP-UHFFFAOYSA-N 1 2 223.276 1.167 10 30 BDEELO Cn1cc([C@H]2CCC[N@@H+]2CC2(C#N)CC2)cn1 ZINC000334316093 352947554 /nfs/dbraw/zinc/94/75/54/352947554.db2.gz OJNYNBWVBDGWOT-GFCCVEGCSA-N 1 2 230.315 1.861 10 30 BDEELO Cn1cc([C@H]2CCC[N@H+]2CC2(C#N)CC2)cn1 ZINC000334316093 352947555 /nfs/dbraw/zinc/94/75/55/352947555.db2.gz OJNYNBWVBDGWOT-GFCCVEGCSA-N 1 2 230.315 1.861 10 30 BDEELO O=C(C#CBr)Nc1cc[nH+]cc1O ZINC000307759040 353131072 /nfs/dbraw/zinc/13/10/72/353131072.db2.gz QNTKNLJQBRQABF-UHFFFAOYSA-N 1 2 241.044 1.082 10 30 BDEELO N#C[C@H]([NH3+])COc1cccc(Br)c1 ZINC000019665766 181064812 /nfs/dbraw/zinc/06/48/12/181064812.db2.gz GQAZGLCEDQWAOT-QMMMGPOBSA-N 1 2 241.088 1.679 10 30 BDEELO N#C[C@H]([NH3+])CCSc1nc2ccccc2[nH]1 ZINC000062453951 181065140 /nfs/dbraw/zinc/06/51/40/181065140.db2.gz LDBXLKBAIMGIEA-MRVPVSSYSA-N 1 2 232.312 1.896 10 30 BDEELO N#Cc1ccc(C(=O)Nc2cc[nH+]cc2N)nc1 ZINC000104227517 181101503 /nfs/dbraw/zinc/10/15/03/181101503.db2.gz POBBIRVHIHJJDE-UHFFFAOYSA-N 1 2 239.238 1.183 10 30 BDEELO N#Cc1ncccc1C[NH+]1CCC(C=O)CC1 ZINC000061664186 181170109 /nfs/dbraw/zinc/17/01/09/181170109.db2.gz NDOOLJFMYHPCSH-UHFFFAOYSA-N 1 2 229.283 1.364 10 30 BDEELO N/C(=[NH+]/O)c1ccc(N2CCCOCC2)cc1 ZINC000061918783 181178928 /nfs/dbraw/zinc/17/89/28/181178928.db2.gz NMHRZTDIBMUVMC-UHFFFAOYSA-N 1 2 235.287 1.008 10 30 BDEELO N/C(CCCOc1ccc([N+](=O)[O-])cc1)=[NH+]\O ZINC000038080185 181182518 /nfs/dbraw/zinc/18/25/18/181182518.db2.gz XCCAXYSUIQUGLC-UHFFFAOYSA-N 1 2 239.231 1.500 10 30 BDEELO Cc1nnsc1C[NH2+][C@@H]1CCC[C@H]1C#N ZINC000384159323 356426262 /nfs/dbraw/zinc/42/62/62/356426262.db2.gz JHWMGFZUBJTDRE-DTWKUNHWSA-N 1 2 222.317 1.628 10 30 BDEELO COC(=O)c1coc(C[NH2+][C@H]2CCC[C@H]2C#N)c1 ZINC000130830098 358649327 /nfs/dbraw/zinc/64/93/27/358649327.db2.gz LDYZDKZLEHRFKV-CABZTGNLSA-N 1 2 248.282 1.848 10 30 BDEELO Cc1cn[nH]c1C[NH2+][C@@H]1CCC[C@@H]1C#N ZINC000308948877 385309227 /nfs/dbraw/zinc/30/92/27/385309227.db2.gz OOTXUWJBNRUDBD-NXEZZACHSA-N 1 2 204.277 1.500 10 30 BDEELO Cc1c[nH]nc1C[NH2+][C@@H]1CCC[C@@H]1C#N ZINC000308948877 385309229 /nfs/dbraw/zinc/30/92/29/385309229.db2.gz OOTXUWJBNRUDBD-NXEZZACHSA-N 1 2 204.277 1.500 10 30 BDEELO C[C@H]1C[C@](N)(C#N)C[N@@H+]1Cc1ccccc1 ZINC000260724999 385944612 /nfs/dbraw/zinc/94/46/12/385944612.db2.gz KNRCJCOLBHUZBW-AAEUAGOBSA-N 1 2 215.300 1.502 10 30 BDEELO C[C@H]1C[C@](N)(C#N)C[N@H+]1Cc1ccccc1 ZINC000260724999 385944618 /nfs/dbraw/zinc/94/46/18/385944618.db2.gz KNRCJCOLBHUZBW-AAEUAGOBSA-N 1 2 215.300 1.502 10 30 BDEELO C[C@@H]1C[C@](C#N)(NC(=O)OC(C)(C)C)C[N@@H+]1C ZINC000575497304 387328189 /nfs/dbraw/zinc/32/81/89/387328189.db2.gz UJPAHNNKUWYUTG-BXKDBHETSA-N 1 2 239.319 1.497 10 30 BDEELO C[C@@H]1C[C@](C#N)(NC(=O)OC(C)(C)C)C[N@H+]1C ZINC000575497304 387328191 /nfs/dbraw/zinc/32/81/91/387328191.db2.gz UJPAHNNKUWYUTG-BXKDBHETSA-N 1 2 239.319 1.497 10 30 BDEELO C[C@@H]1C[C@@](C#N)(NC(=O)OC(C)(C)C)C[N@@H+]1C ZINC000575497307 387328492 /nfs/dbraw/zinc/32/84/92/387328492.db2.gz UJPAHNNKUWYUTG-SKDRFNHKSA-N 1 2 239.319 1.497 10 30 BDEELO C[C@@H]1C[C@@](C#N)(NC(=O)OC(C)(C)C)C[N@H+]1C ZINC000575497307 387328495 /nfs/dbraw/zinc/32/84/95/387328495.db2.gz UJPAHNNKUWYUTG-SKDRFNHKSA-N 1 2 239.319 1.497 10 30 BDEELO CC[NH2+][C@H](C#N)CCNC(=O)OC(C)(C)C ZINC000226214809 387548931 /nfs/dbraw/zinc/54/89/31/387548931.db2.gz MNJUWORBBKBHNX-VIFPVBQESA-N 1 2 227.308 1.403 10 30 BDEELO C#CC[N@@H+]1CCCC[C@H]1c1nnc2n1CCCC2 ZINC000195510594 387919109 /nfs/dbraw/zinc/91/91/09/387919109.db2.gz XFQIYJNGIZMCHG-LBPRGKRZSA-N 1 2 244.342 1.775 10 30 BDEELO C#CC[N@H+]1CCCC[C@H]1c1nnc2n1CCCC2 ZINC000195510594 387919114 /nfs/dbraw/zinc/91/91/14/387919114.db2.gz XFQIYJNGIZMCHG-LBPRGKRZSA-N 1 2 244.342 1.775 10 30 BDEELO N/C(=[NH+]\O)c1ccc(N2CCCCC2)cc1 ZINC000019865836 132327970 /nfs/dbraw/zinc/32/79/70/132327970.db2.gz FGUOCBNPFNPIFN-UHFFFAOYSA-N 1 2 219.288 1.771 10 30 BDEELO Cc1cc(N2CC[C@@H]([C@@H](C)O)C2)c(C#N)c(C)[nH+]1 ZINC000167735592 134154025 /nfs/dbraw/zinc/15/40/25/134154025.db2.gz FHGRHFNCGIVFKT-VXGBXAGGSA-N 1 2 245.326 1.777 10 30 BDEELO Cc1cc(N2CC(O)(CC#N)C2)c(C#N)c(C)[nH+]1 ZINC000302460185 134157850 /nfs/dbraw/zinc/15/78/50/134157850.db2.gz RJBXIXXYIRQFQL-UHFFFAOYSA-N 1 2 242.282 1.035 10 30 BDEELO C=C(C)C[N@@H+]1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000173657627 134276039 /nfs/dbraw/zinc/27/60/39/134276039.db2.gz KNJUKMNAXOSYNV-JTQLQIEISA-N 1 2 222.292 1.063 10 30 BDEELO C=C(C)C[N@H+]1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000173657627 134276040 /nfs/dbraw/zinc/27/60/40/134276040.db2.gz KNJUKMNAXOSYNV-JTQLQIEISA-N 1 2 222.292 1.063 10 30 BDEELO C[C@@H](CC#N)[NH2+][C@@H](CO)c1ccccc1 ZINC000063002629 134395640 /nfs/dbraw/zinc/39/56/40/134395640.db2.gz WCSIEIGBOXRRMW-JQWIXIFHSA-N 1 2 204.273 1.612 10 30 BDEELO CC(C)(C)n1cc(C[NH2+][C@@H]2CCC[C@@H]2C#N)nn1 ZINC000232511267 134552209 /nfs/dbraw/zinc/55/22/09/134552209.db2.gz FDNKMYVMPRVPDQ-ZYHUDNBSSA-N 1 2 247.346 1.815 10 30 BDEELO CCn1nccc1C[NH2+][C@@H]1CCC[C@H]1C#N ZINC000163666491 135041235 /nfs/dbraw/zinc/04/12/35/135041235.db2.gz VMKXAHBCEWDVAN-CMPLNLGQSA-N 1 2 218.304 1.685 10 30 BDEELO C[C@H](C#N)[N@@H+]1CCCC[C@@H]1[C@@H]1CCC[C@H]1O ZINC000253101252 135122511 /nfs/dbraw/zinc/12/25/11/135122511.db2.gz XDFDEVWIHYFXQS-YVECIDJPSA-N 1 2 222.332 1.914 10 30 BDEELO C[C@H](C#N)[N@H+]1CCCC[C@@H]1[C@@H]1CCC[C@H]1O ZINC000253101252 135122513 /nfs/dbraw/zinc/12/25/13/135122513.db2.gz XDFDEVWIHYFXQS-YVECIDJPSA-N 1 2 222.332 1.914 10 30 BDEELO CC(C)C/[NH+]=C\c1cn(C[C@@H]2CCOC2)nn1 ZINC000536959456 411266146 /nfs/dbraw/zinc/26/61/46/411266146.db2.gz NNZKZSSGZDAEOD-RYPVXOHGSA-N 1 2 236.319 1.390 10 30 BDEELO CCC(C)(C)NC(=O)C[N@H+](CCC#N)C(C)C ZINC000042530798 168289367 /nfs/dbraw/zinc/28/93/67/168289367.db2.gz ZSCYQBNBVFVESN-UHFFFAOYSA-N 1 2 239.363 1.915 10 30 BDEELO CCC(C)(C)NC(=O)C[N@@H+](CCC#N)C(C)C ZINC000042530798 168289369 /nfs/dbraw/zinc/28/93/69/168289369.db2.gz ZSCYQBNBVFVESN-UHFFFAOYSA-N 1 2 239.363 1.915 10 30 BDEELO CCOCC[N@H+](CC)C[C@@](C)(C#N)NC1CC1 ZINC000104195536 170394449 /nfs/dbraw/zinc/39/44/49/170394449.db2.gz LOYGRYCUNCWENF-CYBMUJFWSA-N 1 2 239.363 1.379 10 30 BDEELO CCOCC[N@@H+](CC)C[C@@](C)(C#N)NC1CC1 ZINC000104195536 170394451 /nfs/dbraw/zinc/39/44/51/170394451.db2.gz LOYGRYCUNCWENF-CYBMUJFWSA-N 1 2 239.363 1.379 10 30 BDEELO CC[C@H](C)[NH2+]C1(C#N)CCC2(CC1)OCCO2 ZINC000038064559 171339054 /nfs/dbraw/zinc/33/90/54/171339054.db2.gz SFQIULAFBANKAR-NSHDSACASA-N 1 2 238.331 1.954 10 30 BDEELO CNC(=O)C[N@H+](C)[C@@H]1CCCCC[C@@H]1C#N ZINC000037270595 173270534 /nfs/dbraw/zinc/27/05/34/173270534.db2.gz OHFQDEWVQRZRSF-GHMZBOCLSA-N 1 2 223.320 1.137 10 30 BDEELO CNC(=O)C[N@@H+](C)[C@@H]1CCCCC[C@@H]1C#N ZINC000037270595 173270536 /nfs/dbraw/zinc/27/05/36/173270536.db2.gz OHFQDEWVQRZRSF-GHMZBOCLSA-N 1 2 223.320 1.137 10 30 BDEELO COc1cccc(OCC[C@H]([NH3+])C#N)c1 ZINC000019666557 175283485 /nfs/dbraw/zinc/28/34/85/175283485.db2.gz HKILZIZGABIMRU-VIFPVBQESA-N 1 2 206.245 1.315 10 30 BDEELO C[C@H](C#N)N1CC[NH+](Cc2ccccn2)CC1 ZINC000049821818 176554343 /nfs/dbraw/zinc/55/43/43/176554343.db2.gz UXMABYHCAJHRIA-GFCCVEGCSA-N 1 2 230.315 1.111 10 30 BDEELO