smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=S)N/[NH+]=C\c1ccc(N(C)CCC#N)cc1 ZINC000033381409 356800963 /nfs/dbraw/zinc/80/09/63/356800963.db2.gz YLEBEIPGSXWOJL-YBEGLDIGSA-N 1 2 275.381 1.464 40 30 CDEBLO CC[NH+](CC)c1c(N)cc(C#N)n1C[C@H]1CCCO1 ZINC000225864056 361406642 /nfs/dbraw/zinc/40/66/42/361406642.db2.gz LFOMLCHSWDHZNP-GFCCVEGCSA-N 1 2 262.357 1.967 40 30 CDEBLO C[NH+]1CCN(C(=O)/C=C\C(=O)c2ccccc2)CC1 ZINC000031961606 356772434 /nfs/dbraw/zinc/77/24/34/356772434.db2.gz PMCKEXXXACICST-FPLPWBNLSA-N 1 2 258.321 1.200 40 30 CDEBLO O=C(NCC#CC[NH+]1CCOCC1)Nc1ccccc1 ZINC000075164895 367957779 /nfs/dbraw/zinc/95/77/79/367957779.db2.gz UGGMOMYTFPWTDK-UHFFFAOYSA-N 1 2 273.336 1.144 40 30 CDEBLO C=CCNC(=O)C[N@@H+](CC)Cc1ccccc1[N+](=O)[O-] ZINC000040087771 174188238 /nfs/dbraw/zinc/18/82/38/174188238.db2.gz VFQCOJAOHMTGER-UHFFFAOYSA-N 1 2 277.324 1.719 40 30 CDEBLO C=CCNC(=O)C[N@H+](CC)Cc1ccccc1[N+](=O)[O-] ZINC000040087771 174188240 /nfs/dbraw/zinc/18/82/40/174188240.db2.gz VFQCOJAOHMTGER-UHFFFAOYSA-N 1 2 277.324 1.719 40 30 CDEBLO C[NH+]1CCN(c2nsc(-c3cccnc3)c2C#N)CC1 ZINC000046087958 175392474 /nfs/dbraw/zinc/39/24/74/175392474.db2.gz RPZOKRUPUXPVOK-UHFFFAOYSA-N 1 2 285.376 1.829 40 30 CDEBLO C#CC1(OC[C@H](O)C[NH+]2CCOCC2)CCCCC1 ZINC000012419807 170487160 /nfs/dbraw/zinc/48/71/60/170487160.db2.gz VGTBPGJNRSGULI-CQSZACIVSA-N 1 2 267.369 1.032 40 30 CDEBLO N#CC(=NNC(N)=[NH2+])c1cccc(Cl)c1Cl ZINC000021986332 171345195 /nfs/dbraw/zinc/34/51/95/171345195.db2.gz BXDSJOGMJUKSAE-VIZOYTHASA-N 1 2 256.096 1.494 40 30 in-vitro CDEBLO C#CCNC(=O)[C@@H]1CCCN(c2[nH+]c3ccccc3n2C)C1 ZINC000072389600 176393814 /nfs/dbraw/zinc/39/38/14/176393814.db2.gz HWOZKYHQVFHQBP-CYBMUJFWSA-N 1 2 296.374 1.539 40 30 CDEBLO C[N@@H+]1CCO[C@H]2CCN(Cc3ccc(F)c(C#N)c3)C[C@@H]21 ZINC000108524534 186220859 /nfs/dbraw/zinc/22/08/59/186220859.db2.gz BSOGBLHXYBOXOT-HOTGVXAUSA-N 1 2 289.354 1.602 40 30 CDEBLO C[N@H+]1CCO[C@H]2CCN(Cc3ccc(F)c(C#N)c3)C[C@@H]21 ZINC000108524534 186220861 /nfs/dbraw/zinc/22/08/61/186220861.db2.gz BSOGBLHXYBOXOT-HOTGVXAUSA-N 1 2 289.354 1.602 40 30 CDEBLO N#CCc1nc2ccccc2n1C[NH+]1CCOCC1 ZINC000013234034 356341281 /nfs/dbraw/zinc/34/12/81/356341281.db2.gz AIUMCAOPWZSPDW-UHFFFAOYSA-N 1 2 256.309 1.392 40 30 CDEBLO N#Cc1ccc([N+](=O)[O-])cc1OCCC[NH+]1CCOCC1 ZINC000031923677 375853705 /nfs/dbraw/zinc/85/37/05/375853705.db2.gz SECROXHTUCNCFD-UHFFFAOYSA-N 1 2 291.307 1.568 40 30 CDEBLO C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCC[NH+]1CCOCC1)C2 ZINC000022698155 171396411 /nfs/dbraw/zinc/39/64/11/171396411.db2.gz ILWKDWOVXBAZLO-RHSMWYFYSA-N 1 2 292.423 1.817 40 30 CDEBLO CC(C)C=C1C(=O)C(N(C)C)=CC(=O)C1[NH+](C)C ZINC000001654164 277348973 /nfs/dbraw/zinc/34/89/73/277348973.db2.gz NPPHIPUKHKJBQH-UHFFFAOYSA-N 1 2 250.342 1.446 40 30 CDEBLO C[C@@H](CNC(=O)C1(C#N)CCCCC1)[N@@H+]1CCOC[C@@H]1C ZINC000079002037 359905871 /nfs/dbraw/zinc/90/58/71/359905871.db2.gz GPKLJTLVPADMLG-KBPBESRZSA-N 1 2 293.411 1.686 40 30 CDEBLO C[C@@H](CNC(=O)C1(C#N)CCCCC1)[N@H+]1CCOC[C@@H]1C ZINC000079002037 359905872 /nfs/dbraw/zinc/90/58/72/359905872.db2.gz GPKLJTLVPADMLG-KBPBESRZSA-N 1 2 293.411 1.686 40 30 CDEBLO CC(C)(C)OC(=O)N1CCC(C/C(N)=[NH+]/O)CC1 ZINC000072194378 176336908 /nfs/dbraw/zinc/33/69/08/176336908.db2.gz BEQDXPROLVMHPF-UHFFFAOYSA-N 1 2 257.334 1.770 40 30 CDEBLO CCN(CC)c1c(N)cc(C#N)n1Cc1[nH+]ccn1C ZINC000225864079 361406468 /nfs/dbraw/zinc/40/64/68/361406468.db2.gz FQVCCEMILVZURS-UHFFFAOYSA-N 1 2 272.356 1.570 40 30 CDEBLO CN(C)c1ccc(C=[NH+]Nc2nc3nc[nH]c(=O)c3[nH]2)cc1 ZINC000006160443 170179886 /nfs/dbraw/zinc/17/98/86/170179886.db2.gz UFHRXUYVDXLOAO-REZTVBANSA-N 1 2 297.322 1.158 40 30 CDEBLO CC(C)Oc1c(N)cc(C#N)n1Cc1[nH+]ccn1C ZINC000225874885 359627472 /nfs/dbraw/zinc/62/74/72/359627472.db2.gz KBFLDQJBFGPMGS-UHFFFAOYSA-N 1 2 259.313 1.511 40 30 CDEBLO CC(C)Cn1cc[nH+]c1CNc1nccnc1C#N ZINC000078336779 177333626 /nfs/dbraw/zinc/33/36/26/177333626.db2.gz WSRQRZZMPWONAR-UHFFFAOYSA-N 1 2 256.313 1.813 40 30 CDEBLO C=CCN(C)C(=O)N[C@H]1CCCN(c2cccc[nH+]2)C1 ZINC000225428618 374364563 /nfs/dbraw/zinc/36/45/63/374364563.db2.gz TUNXGKGAXMKKDN-ZDUSSCGKSA-N 1 2 274.368 1.878 40 30 CDEBLO C=CCNC(=O)c1cc(C)nc([C@@H]2CCC[N@H+]2C)n1 ZINC000257285528 190027124 /nfs/dbraw/zinc/02/71/24/190027124.db2.gz PHPCTXGQPVZPQA-LBPRGKRZSA-N 1 2 260.341 1.468 40 30 CDEBLO C=CCNC(=O)c1cc(C)nc([C@@H]2CCC[N@@H+]2C)n1 ZINC000257285528 190027125 /nfs/dbraw/zinc/02/71/25/190027125.db2.gz PHPCTXGQPVZPQA-LBPRGKRZSA-N 1 2 260.341 1.468 40 30 CDEBLO COCCc1noc(C[N@H+](C)[C@H]2CC[C@H](C#N)C2)n1 ZINC000330488600 391431230 /nfs/dbraw/zinc/43/12/30/391431230.db2.gz JFVCOIBUJJCWFY-QWRGUYRKSA-N 1 2 264.329 1.383 40 30 CDEBLO COCCc1noc(C[N@@H+](C)[C@H]2CC[C@H](C#N)C2)n1 ZINC000330488600 391431233 /nfs/dbraw/zinc/43/12/33/391431233.db2.gz JFVCOIBUJJCWFY-QWRGUYRKSA-N 1 2 264.329 1.383 40 30 CDEBLO CN1CCc2c(C#N)c(NC(=O)C[NH+](C)C)sc2C1 ZINC000408582512 374109736 /nfs/dbraw/zinc/10/97/36/374109736.db2.gz OMMPMLFXRWCUSQ-UHFFFAOYSA-N 1 2 278.381 1.108 40 30 CDEBLO CC(C)(C(=O)NCc1nncn1C1CC1)[NH+]1CCOCC1 ZINC000329890424 391795137 /nfs/dbraw/zinc/79/51/37/391795137.db2.gz GFKZRAFHYXPIRX-UHFFFAOYSA-N 1 2 293.371 1.180 40 30 CDEBLO C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCC[N@H+]2Cc1cnn(C)c1 ZINC000107747196 186188990 /nfs/dbraw/zinc/18/89/90/186188990.db2.gz XCFCLMVDODEXQW-HRCADAONSA-N 1 2 291.395 1.602 40 30 CDEBLO C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCC[N@@H+]2Cc1cnn(C)c1 ZINC000107747196 186188991 /nfs/dbraw/zinc/18/89/91/186188991.db2.gz XCFCLMVDODEXQW-HRCADAONSA-N 1 2 291.395 1.602 40 30 CDEBLO C[C@H](C(=O)Nc1cccc(C#N)c1)[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000195547059 363454093 /nfs/dbraw/zinc/45/40/93/363454093.db2.gz ACTAZYQDBWVAMB-RWMBFGLXSA-N 1 2 287.363 1.994 40 30 CDEBLO C=CCNC(=O)[C@@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057467025 359100042 /nfs/dbraw/zinc/10/00/42/359100042.db2.gz CYSZQDXLLXUIAR-CYBMUJFWSA-N 1 2 291.370 1.638 40 30 CDEBLO [NH2+]=C(Nc1cccnc1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225232826 359563807 /nfs/dbraw/zinc/56/38/07/359563807.db2.gz YCUGKCNGYDNSQZ-UHFFFAOYSA-N 1 2 258.241 1.443 40 30 CDEBLO C=CCNC(=O)C[NH+]1CCN(c2ccccc2F)CC1 ZINC000057392093 375495708 /nfs/dbraw/zinc/49/57/08/375495708.db2.gz IHMVBPFVZRXUDC-UHFFFAOYSA-N 1 2 277.343 1.250 40 30 CDEBLO C=CCOCc1cc(N)ccc1OCC[NH+]1CCOCC1 ZINC000072191350 390416252 /nfs/dbraw/zinc/41/62/52/390416252.db2.gz UJYGJLWVLDAFGS-UHFFFAOYSA-N 1 2 292.379 1.682 40 30 CDEBLO C=CCN1CCN(C(=O)N(C)C)Cc2ccc[nH+]c21 ZINC000096060966 185083094 /nfs/dbraw/zinc/08/30/94/185083094.db2.gz FZQBBPXGGJPIKF-UHFFFAOYSA-N 1 2 260.341 1.571 40 30 CDEBLO Cn1cc[nH+]c1Cn1c(C#N)cc(N)c1Br ZINC000225889454 375225814 /nfs/dbraw/zinc/22/58/14/375225814.db2.gz YIYOKIPFZIKDKS-UHFFFAOYSA-N 1 2 280.129 1.486 40 30 CDEBLO Cc1cccc(-n2nc(C#N)c(N3CC[NH+](C)CC3)n2)c1C ZINC000256046359 350908079 /nfs/dbraw/zinc/90/80/79/350908079.db2.gz FLOJKSIQZALZOA-UHFFFAOYSA-N 1 2 296.378 1.508 40 30 CDEBLO [NH3+]C1O[C@@H](c2cccc(Br)c2)C(=O)C1=O ZINC000072206603 390614938 /nfs/dbraw/zinc/61/49/38/390614938.db2.gz LWGRVFXDZMPSCJ-VIFPVBQESA-N 1 2 270.082 1.775 40 30 CDEBLO C=CCNc1nc(N2CCCC2)nc(NC(C)C)[nH+]1 ZINC000005000672 170053315 /nfs/dbraw/zinc/05/33/15/170053315.db2.gz WLRMAFFEJMYOBW-UHFFFAOYSA-N 1 2 262.361 1.890 40 30 CDEBLO C=CCNc1nc(NC(C)C)[nH+]c(N2CCCC2)n1 ZINC000005000672 170053316 /nfs/dbraw/zinc/05/33/16/170053316.db2.gz WLRMAFFEJMYOBW-UHFFFAOYSA-N 1 2 262.361 1.890 40 30 CDEBLO C=CCNc1nc(NC(C)C)nc(N2CCCC2)[nH+]1 ZINC000005000672 170053317 /nfs/dbraw/zinc/05/33/17/170053317.db2.gz WLRMAFFEJMYOBW-UHFFFAOYSA-N 1 2 262.361 1.890 40 30 CDEBLO C[C@H]1SC(/[NH+]=C/c2ccc(N(C)C)cc2)=NNC1=O ZINC000000041043 358012556 /nfs/dbraw/zinc/01/25/56/358012556.db2.gz HJCWHNGDEWZBJF-MBBDXHFBSA-N 1 2 276.365 1.694 40 30 CDEBLO CCCCOc1c(N)cc(C#N)n1Cc1[nH+]ccn1C ZINC000225874315 362102034 /nfs/dbraw/zinc/10/20/34/362102034.db2.gz DYXGHAIVDIHUEU-UHFFFAOYSA-N 1 2 273.340 1.903 40 30 CDEBLO Cc1ccccc1C(=O)NCC#CC[NH+]1CCOCC1 ZINC000075164838 367957668 /nfs/dbraw/zinc/95/76/68/367957668.db2.gz MNQDPUHJVNJUBF-UHFFFAOYSA-N 1 2 272.348 1.060 40 30 CDEBLO Cc1ccc(NC(=O)C(=O)N(C)[C@@H](C)CC#N)c(C)[nH+]1 ZINC000132185745 375409668 /nfs/dbraw/zinc/40/96/68/375409668.db2.gz NQPKPSSFIQXKBR-JTQLQIEISA-N 1 2 274.324 1.398 40 30 CDEBLO Cc1cccc(-n2nc(C#N)c(N3CC[NH+](C)CC3)n2)c1 ZINC000256048630 350908900 /nfs/dbraw/zinc/90/89/00/350908900.db2.gz UYRYXUJJZIKTHW-UHFFFAOYSA-N 1 2 282.351 1.199 40 30 CDEBLO C=CCNC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057467019 359099447 /nfs/dbraw/zinc/09/94/47/359099447.db2.gz IWQDHCMUTIKFBS-UHFFFAOYSA-N 1 2 277.343 1.250 40 30 CDEBLO C[C@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000195547077 363453780 /nfs/dbraw/zinc/45/37/80/363453780.db2.gz OOZZZEMBFUTHGX-RWMBFGLXSA-N 1 2 287.363 1.994 40 30 CDEBLO O=C(/C=C\c1ccc([N+](=O)[O-])o1)CC[NH+]1CCOCC1 ZINC000031924962 356771570 /nfs/dbraw/zinc/77/15/70/356771570.db2.gz OKDSXHYEAHPAFP-UPHRSURJSA-N 1 2 280.280 1.492 40 30 CDEBLO [NH3+][C@@H](CCCC/[NH+]=C/c1ccccc1O)C(=O)[O-] ZINC000008649701 170343950 /nfs/dbraw/zinc/34/39/50/170343950.db2.gz AZWIURQJPPQYSB-ZRRZQRFHSA-N 1 2 250.298 1.393 40 30 CDEBLO Cc1ncc(NC(=O)N2CC[C@@H](c3[nH+]ccn3C)C2)cn1 ZINC000328875336 263886010 /nfs/dbraw/zinc/88/60/10/263886010.db2.gz RZFKSYGSCMPDTB-LLVKDONJSA-N 1 2 286.339 1.554 40 30 CDEBLO C=CCNC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2O)CC1 ZINC000057503815 375515814 /nfs/dbraw/zinc/51/58/14/375515814.db2.gz HOQPACGWVZAKTJ-CYBMUJFWSA-N 1 2 289.379 1.205 40 30 CDEBLO O=C(NCc1ccn2cc[nH+]c2c1)N1CC[C@](F)(CO)C1 ZINC000328685634 538325278 /nfs/dbraw/zinc/32/52/78/538325278.db2.gz FSMFDCPEGIINGU-CQSZACIVSA-N 1 2 292.314 1.155 40 30 CDEBLO N#Cc1ccc(OCCC[NH+]2CCS(=O)CC2)cc1 ZINC000049691705 364737584 /nfs/dbraw/zinc/73/75/84/364737584.db2.gz AVYVMOQUGDVIHZ-UHFFFAOYSA-N 1 2 278.377 1.391 40 30 CDEBLO CSC(=NC#N)NCCSCc1[nH]c[nH+]c1C ZINC000005116130 525286195 /nfs/dbraw/zinc/28/61/95/525286195.db2.gz WSUNDBVVUCLXTG-UHFFFAOYSA-N 1 2 269.399 1.741 40 30 CDEBLO COCCNC(=S)N/[NH+]=C(\C)c1cccc(N)c1 ZINC000006299812 170189424 /nfs/dbraw/zinc/18/94/24/170189424.db2.gz ZFANYQZXQWWAIU-OQLLNIDSSA-N 1 2 266.370 1.103 40 30 CDEBLO C=CCN1CCN(C(=O)c2ccnnc2)Cc2ccc[nH+]c21 ZINC000096198887 378370447 /nfs/dbraw/zinc/37/04/47/378370447.db2.gz XQOOIMREUMYHHH-UHFFFAOYSA-N 1 2 295.346 1.520 40 30 CDEBLO C#CC[N@@H+](C)Cc1ccc2c(c1C(=O)OCC)OCO2 ZINC000039154010 174164464 /nfs/dbraw/zinc/16/44/64/174164464.db2.gz ZMDLYMQKZICDCM-UHFFFAOYSA-N 1 2 275.304 1.657 40 30 CDEBLO C#CC[N@H+](C)Cc1ccc2c(c1C(=O)OCC)OCO2 ZINC000039154010 174164465 /nfs/dbraw/zinc/16/44/65/174164465.db2.gz ZMDLYMQKZICDCM-UHFFFAOYSA-N 1 2 275.304 1.657 40 30 CDEBLO [NH3+][C@H](CCCC/[NH+]=C/c1ccccc1O)C(=O)[O-] ZINC000001703621 355948143 /nfs/dbraw/zinc/94/81/43/355948143.db2.gz AZWIURQJPPQYSB-BTAWCLGRSA-N 1 2 250.298 1.393 40 30 CDEBLO CCOC(=O)c1cc(C=O)sc1/[NH+]=C/N(C)C ZINC000005447045 170100232 /nfs/dbraw/zinc/10/02/32/170100232.db2.gz PDMIEUZTSIXIQK-KPKJPENVSA-N 1 2 254.311 1.959 40 30 CDEBLO C[C@H]1CCCN(c2c(N)cc(C#N)n2Cc2[nH+]ccn2C)C1 ZINC000225865955 375221211 /nfs/dbraw/zinc/22/12/11/375221211.db2.gz WALUXSDKIUCCTD-LBPRGKRZSA-N 1 2 298.394 1.960 40 30 CDEBLO C=CCOC[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1cnn(C)c1 ZINC000248159758 131111499 /nfs/dbraw/zinc/11/14/99/131111499.db2.gz XCFCLMVDODEXQW-JYJNAYRXSA-N 1 2 291.395 1.602 40 30 CDEBLO C=CCOC[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1cnn(C)c1 ZINC000248159758 131111500 /nfs/dbraw/zinc/11/15/00/131111500.db2.gz XCFCLMVDODEXQW-JYJNAYRXSA-N 1 2 291.395 1.602 40 30 CDEBLO C=C(C)C[NH+]1CCN(C(=O)c2cc(C(C)C)nn2C)CC1 ZINC000072398284 176396569 /nfs/dbraw/zinc/39/65/69/176396569.db2.gz HTUCPLFNEBWPNC-UHFFFAOYSA-N 1 2 290.411 1.877 40 30 CDEBLO COC[C@@H](C)Oc1c(N)cc(C#N)n1Cc1[nH+]ccn1C ZINC000225877268 359627402 /nfs/dbraw/zinc/62/74/02/359627402.db2.gz IQOYRAIFVFJXMA-SNVBAGLBSA-N 1 2 289.339 1.137 40 30 CDEBLO Cn1cc(C[NH+]2CCC(Oc3cccc(C#N)c3)CC2)nn1 ZINC000330367500 374849816 /nfs/dbraw/zinc/84/98/16/374849816.db2.gz ANXXNMRTULXKLH-UHFFFAOYSA-N 1 2 297.362 1.730 40 30 CDEBLO Cc1ccc(NC(=O)C(=O)N(C)[C@H](C)CC#N)c(C)[nH+]1 ZINC000132185926 375409415 /nfs/dbraw/zinc/40/94/15/375409415.db2.gz NQPKPSSFIQXKBR-SNVBAGLBSA-N 1 2 274.324 1.398 40 30 CDEBLO Cc1cc(=O)[nH]c(N[NH+]=Cc2ccc(N(C)C)cc2)n1 ZINC000031666688 280301270 /nfs/dbraw/zinc/30/12/70/280301270.db2.gz PKVBNSPFUUAKKG-DHDCSXOGSA-N 1 2 271.324 1.590 40 30 CDEBLO C=CC[N@@H+](Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000575422361 356807835 /nfs/dbraw/zinc/80/78/35/356807835.db2.gz VAOALRPMBUEXEI-CQSZACIVSA-N 1 2 280.393 1.444 40 30 CDEBLO C=CC[N@H+](Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000575422361 356807842 /nfs/dbraw/zinc/80/78/42/356807842.db2.gz VAOALRPMBUEXEI-CQSZACIVSA-N 1 2 280.393 1.444 40 30 CDEBLO Cc1csc(C(=O)NCC#CC[NH+]2CCOCC2)c1 ZINC000075164880 367957474 /nfs/dbraw/zinc/95/74/74/367957474.db2.gz LEQNOMAEGDKXCA-UHFFFAOYSA-N 1 2 278.377 1.122 40 30 CDEBLO CS(=O)(=O)C1(C#N)CC[NH+](Cc2ccccc2)CC1 ZINC000217927560 375762918 /nfs/dbraw/zinc/76/29/18/375762918.db2.gz PWWYHURCQBTGLA-UHFFFAOYSA-N 1 2 278.377 1.589 40 30 CDEBLO C=CCN1CC[N@@H+](Cc2nccn2C)Cc2cccnc21 ZINC000096198876 378372274 /nfs/dbraw/zinc/37/22/74/378372274.db2.gz RTDDCJFCFVLINX-UHFFFAOYSA-N 1 2 283.379 1.823 40 30 CDEBLO C=CCN1CC[N@H+](Cc2nccn2C)Cc2cccnc21 ZINC000096198876 378372279 /nfs/dbraw/zinc/37/22/79/378372279.db2.gz RTDDCJFCFVLINX-UHFFFAOYSA-N 1 2 283.379 1.823 40 30 CDEBLO C=CCN1CCN(S(=O)(=O)CC)Cc2ccc[nH+]c21 ZINC000096060965 185082345 /nfs/dbraw/zinc/08/23/45/185082345.db2.gz WOFPQZRICPGXCD-UHFFFAOYSA-N 1 2 281.381 1.239 40 30 CDEBLO CCOCCOc1c(N)cc(C#N)n1Cc1[nH+]ccn1C ZINC000225876523 189766737 /nfs/dbraw/zinc/76/67/37/189766737.db2.gz KSQKVDOKSWKHII-UHFFFAOYSA-N 1 2 289.339 1.139 40 30 CDEBLO COCCc1noc(C[N@H+](C)[C@@H]2CC[C@H](C#N)C2)n1 ZINC000330488601 391431099 /nfs/dbraw/zinc/43/10/99/391431099.db2.gz JFVCOIBUJJCWFY-WDEREUQCSA-N 1 2 264.329 1.383 40 30 CDEBLO COCCc1noc(C[N@@H+](C)[C@@H]2CC[C@H](C#N)C2)n1 ZINC000330488601 391431102 /nfs/dbraw/zinc/43/11/02/391431102.db2.gz JFVCOIBUJJCWFY-WDEREUQCSA-N 1 2 264.329 1.383 40 30 CDEBLO C=C(C)C[NH+]1CCN(C(=O)c2ccnn2C(C)C)CC1 ZINC000072398275 176396398 /nfs/dbraw/zinc/39/63/98/176396398.db2.gz QTGBWVPOUDESKM-UHFFFAOYSA-N 1 2 276.384 1.798 40 30 CDEBLO N#Cc1ccc(C[NH2+][C@@H](C(N)=O)c2ccc(F)cc2)o1 ZINC000130831527 323210776 /nfs/dbraw/zinc/21/07/76/323210776.db2.gz ZFGSMISRQXSJHH-CYBMUJFWSA-N 1 2 273.267 1.607 40 30 CDEBLO Cc1cc(N2CCOCC2)nc(SC[C@@H]2CO2)[nH+]1 ZINC000006189372 356069609 /nfs/dbraw/zinc/06/96/09/356069609.db2.gz QOFUIPJIGYDGSV-JTQLQIEISA-N 1 2 267.354 1.113 40 30 CDEBLO CCOC(=O)N1CC[NH+]([C@H]2CCC/C2=N/O)CC1 ZINC000100986916 285816980 /nfs/dbraw/zinc/81/69/80/285816980.db2.gz GKZWZULLEAQWRI-KBICQTFXSA-N 1 2 255.318 1.143 40 30 CDEBLO O=C(NCC#CC[NH+]1CCOCC1)Nc1ccc(F)cc1 ZINC000075164900 367957812 /nfs/dbraw/zinc/95/78/12/367957812.db2.gz QUMINTZDQMIJIJ-UHFFFAOYSA-N 1 2 291.326 1.283 40 30 CDEBLO CC(=[NH+]n1cnnc1)C1C(=O)c2ccccc2C1=O ZINC000028465100 375265518 /nfs/dbraw/zinc/26/55/18/375265518.db2.gz NRXSRFRGVQNJPS-LZYBPNLTSA-N 1 2 254.249 1.668 40 30 CDEBLO C#CCNC(=O)C1CCN(c2[nH+]c3ccccc3n2C)CC1 ZINC000012221688 391643104 /nfs/dbraw/zinc/64/31/04/391643104.db2.gz OMHNDNJXKJFALO-UHFFFAOYSA-N 1 2 296.374 1.539 40 30 CDEBLO CCOC(=O)C(C=[NH+]n1cnnc1)C(=O)c1ccccc1 ZINC000101663494 185753844 /nfs/dbraw/zinc/75/38/44/185753844.db2.gz OORVTPWKZRKPGK-XYOKQWHBSA-N 1 2 286.291 1.152 40 30 CDEBLO Cc1ccc(S(=O)(=O)N/N=C2/C[NH+]3CCC2CC3)cc1 ZINC000004984216 170048905 /nfs/dbraw/zinc/04/89/05/170048905.db2.gz YSGBTYHIKAHZEX-PFONDFGASA-N 1 2 293.392 1.355 40 30 CDEBLO SCCN1CNC(Nc2nc3ccccc3s2)=[NH+]C1 ZINC000019330756 358055248 /nfs/dbraw/zinc/05/52/48/358055248.db2.gz XWOPWIMHEYIJOB-UHFFFAOYSA-N 1 2 293.421 1.814 40 30 CDEBLO Cn1cc[nH+]c1Cn1c(C#N)cc(N)c1N1CCCCC1 ZINC000225865283 359624975 /nfs/dbraw/zinc/62/49/75/359624975.db2.gz DGSNEPTYUHVNRC-UHFFFAOYSA-N 1 2 284.367 1.714 40 30 CDEBLO COC(=O)[C@H]1CCC[N@@H+]1CCOc1ccc(CC#N)cc1 ZINC000079311391 374270616 /nfs/dbraw/zinc/27/06/16/374270616.db2.gz CJRQUALMPMLPPU-OAHLLOKOSA-N 1 2 288.347 1.769 40 30 CDEBLO COC(=O)[C@H]1CCC[N@H+]1CCOc1ccc(CC#N)cc1 ZINC000079311391 374270620 /nfs/dbraw/zinc/27/06/20/374270620.db2.gz CJRQUALMPMLPPU-OAHLLOKOSA-N 1 2 288.347 1.769 40 30 CDEBLO CNC(=O)ONC(=[NH2+])[C@H](O)c1ccc(Cl)cc1 ZINC000255188000 345257146 /nfs/dbraw/zinc/25/71/46/345257146.db2.gz IFXIVMCMTOCQBA-MRVPVSSYSA-N 1 2 257.677 1.002 40 30 CDEBLO C#CC1(OC[C@@H](O)C[NH+]2CCOCC2)CCCCC1 ZINC000012419809 360510470 /nfs/dbraw/zinc/51/04/70/360510470.db2.gz VGTBPGJNRSGULI-AWEZNQCLSA-N 1 2 267.369 1.032 40 30 CDEBLO C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCC[N@H+]2Cc1cnn(C)c1 ZINC000248159760 131112129 /nfs/dbraw/zinc/11/21/29/131112129.db2.gz XCFCLMVDODEXQW-XHSDSOJGSA-N 1 2 291.395 1.602 40 30 CDEBLO C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCC[N@@H+]2Cc1cnn(C)c1 ZINC000248159760 131112131 /nfs/dbraw/zinc/11/21/31/131112131.db2.gz XCFCLMVDODEXQW-XHSDSOJGSA-N 1 2 291.395 1.602 40 30 CDEBLO C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCC[N@H+]2Cc1cnn(C)c1 ZINC000107747190 186189550 /nfs/dbraw/zinc/18/95/50/186189550.db2.gz XCFCLMVDODEXQW-ARFHVFGLSA-N 1 2 291.395 1.602 40 30 CDEBLO C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCC[N@@H+]2Cc1cnn(C)c1 ZINC000107747190 186189552 /nfs/dbraw/zinc/18/95/52/186189552.db2.gz XCFCLMVDODEXQW-ARFHVFGLSA-N 1 2 291.395 1.602 40 30 CDEBLO N#Cc1ccc(S(=O)(=O)CCn2cc[nH+]c2)cc1 ZINC000081512398 359132453 /nfs/dbraw/zinc/13/24/53/359132453.db2.gz SJWBZKYVHNRPHC-UHFFFAOYSA-N 1 2 261.306 1.229 40 30 CDEBLO [NH2+]=C(Nc1nc(-c2ccccc2)cc(=O)[nH]1)N1CCCCC1 ZINC000019819783 356507415 /nfs/dbraw/zinc/50/74/15/356507415.db2.gz YSCRFEFEAZVEMX-UHFFFAOYSA-N 1 2 297.362 1.869 40 30 CDEBLO COC(=O)[C@H](c1cccc(C#N)c1)[NH+]1CCC(OC)CC1 ZINC000083132927 178339729 /nfs/dbraw/zinc/33/97/29/178339729.db2.gz XVRXGPRQDBHCAM-HNNXBMFYSA-N 1 2 288.347 1.883 40 30 CDEBLO Cc1[nH]c(=O)c(C#N)cc1-c1ccn2cc[nH+]c2c1 ZINC000100080204 362975279 /nfs/dbraw/zinc/97/52/79/362975279.db2.gz MPZGYNGREHCQCZ-UHFFFAOYSA-N 1 2 250.261 1.870 40 30 CDEBLO Cc1ccc(-n2nc(C#N)c(N3CC[NH+](C)CC3)n2)cc1C ZINC000256048679 350908704 /nfs/dbraw/zinc/90/87/04/350908704.db2.gz VMBTXHONYZUGPC-UHFFFAOYSA-N 1 2 296.378 1.508 40 30 CDEBLO C[N@@H+]1CCO[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C[C@@H]21 ZINC000108534100 283026955 /nfs/dbraw/zinc/02/69/55/283026955.db2.gz VJVTYDGDFMLFHG-GJZGRUSLSA-N 1 2 285.347 1.103 40 30 CDEBLO C[N@H+]1CCO[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C[C@@H]21 ZINC000108534100 283026958 /nfs/dbraw/zinc/02/69/58/283026958.db2.gz VJVTYDGDFMLFHG-GJZGRUSLSA-N 1 2 285.347 1.103 40 30 CDEBLO NC(=S)N/[NH+]=C/c1ccc(N2CCCC2)c(F)c1 ZINC000409073117 363885296 /nfs/dbraw/zinc/88/52/96/363885296.db2.gz VCAUNTLGZSOGHQ-OVCLIPMQSA-N 1 2 266.345 1.593 40 30 CDEBLO C[NH+]1CCN(c2nn(-c3ccc(F)cc3)nc2C#N)CC1 ZINC000256047565 350908002 /nfs/dbraw/zinc/90/80/02/350908002.db2.gz NDIVDKKWGZMKLF-UHFFFAOYSA-N 1 2 286.314 1.030 40 30 CDEBLO CCc1ccc(-n2nc(C#N)c(N3CC[NH+](C)CC3)n2)cc1 ZINC000256045961 350908319 /nfs/dbraw/zinc/90/83/19/350908319.db2.gz BZBZBYSOYIJXDF-UHFFFAOYSA-N 1 2 296.378 1.453 40 30 CDEBLO [NH3+]C1O[C@H](c2cccc(Br)c2)C(=O)C1=O ZINC000103606105 483290001 /nfs/dbraw/zinc/29/00/01/483290001.db2.gz LWGRVFXDZMPSCJ-SECBINFHSA-N 1 2 270.082 1.775 40 30 CDEBLO COC(=O)[C@@H](c1cccc(C#N)c1)[NH+]1CCC(OC)CC1 ZINC000083132930 291276280 /nfs/dbraw/zinc/27/62/80/291276280.db2.gz XVRXGPRQDBHCAM-OAHLLOKOSA-N 1 2 288.347 1.883 40 30 CDEBLO N#Cc1ccc([N+](=O)[O-])cc1OCC[NH+]1CCOCC1 ZINC000031923675 375852988 /nfs/dbraw/zinc/85/29/88/375852988.db2.gz OUSMBXFLQOXBAT-UHFFFAOYSA-N 1 2 277.280 1.177 40 30 CDEBLO COC(=O)[C@@H](c1cccc(C#N)c1)[N@@H+]1CC[C@H](CCO)C1 ZINC000083211752 178357267 /nfs/dbraw/zinc/35/72/67/178357267.db2.gz IAPGGSWZQLEHQH-IUODEOHRSA-N 1 2 288.347 1.477 40 30 CDEBLO COC(=O)[C@@H](c1cccc(C#N)c1)[N@H+]1CC[C@H](CCO)C1 ZINC000083211752 178357269 /nfs/dbraw/zinc/35/72/69/178357269.db2.gz IAPGGSWZQLEHQH-IUODEOHRSA-N 1 2 288.347 1.477 40 30 CDEBLO Cc1cc(N2CCCC2)c(F)cc1/C=[NH+]/NC(N)=S ZINC000033743536 345052124 /nfs/dbraw/zinc/05/21/24/345052124.db2.gz FQHQIQAMWRLWSJ-LZYBPNLTSA-N 1 2 280.372 1.901 40 30 CDEBLO C=C(C)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000028051496 364846708 /nfs/dbraw/zinc/84/67/08/364846708.db2.gz WOXSIBVFQYWVKV-UHFFFAOYSA-N 1 2 280.393 1.569 40 30 CDEBLO Cn1nc(C#N)c2c1C[N@H+](Cc1ccco1)CCC2 ZINC000096254403 375067583 /nfs/dbraw/zinc/06/75/83/375067583.db2.gz MHAOKOULDFIWFL-UHFFFAOYSA-N 1 2 256.309 1.833 40 30 CDEBLO Cn1nc(C#N)c2c1C[N@@H+](Cc1ccco1)CCC2 ZINC000096254403 375067586 /nfs/dbraw/zinc/06/75/86/375067586.db2.gz MHAOKOULDFIWFL-UHFFFAOYSA-N 1 2 256.309 1.833 40 30 CDEBLO C=CCO[C@H]1CC[C@H]2[C@@H]1OCC[N@H+]2Cc1cnn(C)c1 ZINC000096041330 185068824 /nfs/dbraw/zinc/06/88/24/185068824.db2.gz YXNJZOJFTPYZQY-KKUMJFAQSA-N 1 2 277.368 1.355 40 30 CDEBLO C=CCO[C@H]1CC[C@H]2[C@@H]1OCC[N@@H+]2Cc1cnn(C)c1 ZINC000096041330 185068826 /nfs/dbraw/zinc/06/88/26/185068826.db2.gz YXNJZOJFTPYZQY-KKUMJFAQSA-N 1 2 277.368 1.355 40 30 CDEBLO NC(N)=[NH+]/N=C/c1c(-c2ccccc2)nc2sccn12 ZINC000005647133 170123769 /nfs/dbraw/zinc/12/37/69/170123769.db2.gz KDBAPMXTNHFRIH-LZYBPNLTSA-N 1 2 284.348 1.670 40 30 CDEBLO CCc1ccccc1-n1nc(C#N)c(N2CC[NH+](C)CC2)n1 ZINC000256046282 350908341 /nfs/dbraw/zinc/90/83/41/350908341.db2.gz DYBPYIZWLKHJPR-UHFFFAOYSA-N 1 2 296.378 1.453 40 30 CDEBLO COC[C@H](C)Oc1c(N)cc(C#N)n1Cc1[nH+]ccn1C ZINC000225877283 359627181 /nfs/dbraw/zinc/62/71/81/359627181.db2.gz IQOYRAIFVFJXMA-JTQLQIEISA-N 1 2 289.339 1.137 40 30 CDEBLO CC(=O)c1sc(NC(=O)C[NH+](C)C)c(C#N)c1C ZINC000409384788 374132707 /nfs/dbraw/zinc/13/27/07/374132707.db2.gz DEZHCYKSRDDWSN-UHFFFAOYSA-N 1 2 265.338 1.631 40 30 CDEBLO CCCc1c(C)nc(NC(=[NH2+])N2CCCCC2)[nH]c1=O ZINC000019819767 356507653 /nfs/dbraw/zinc/50/76/53/356507653.db2.gz FGVIKFUVRRDXRU-UHFFFAOYSA-N 1 2 277.372 1.463 40 30 CDEBLO N#Cc1ccc(Sc2nc(N)cc(N)[nH+]2)c([N+](=O)[O-])c1 ZINC000006257409 371415545 /nfs/dbraw/zinc/41/55/45/371415545.db2.gz BSXKFDIUIORMTH-UHFFFAOYSA-N 1 2 288.292 1.572 40 30 CDEBLO O=[N+]([O-])c1ccc2nc(NC3=[NH+]CCN3)sc2c1 ZINC000024718131 285151553 /nfs/dbraw/zinc/15/15/53/285151553.db2.gz SGUPRFODCTWAPI-UHFFFAOYSA-N 1 2 263.282 1.385 40 30 CDEBLO N#Cc1ccc(F)c(C[N@H+]2CCCC[C@@H]2C(N)=O)c1 ZINC000044892181 175273094 /nfs/dbraw/zinc/27/30/94/175273094.db2.gz AZRMSYJHCFQORI-CYBMUJFWSA-N 1 2 261.300 1.537 40 30 CDEBLO N#Cc1ccc(F)c(C[N@@H+]2CCCC[C@@H]2C(N)=O)c1 ZINC000044892181 175273095 /nfs/dbraw/zinc/27/30/95/175273095.db2.gz AZRMSYJHCFQORI-CYBMUJFWSA-N 1 2 261.300 1.537 40 30 CDEBLO N#Cc1ccc(C[NH2+][C@H](C(N)=O)c2ccc(F)cc2)o1 ZINC000130831340 323210738 /nfs/dbraw/zinc/21/07/38/323210738.db2.gz ZFGSMISRQXSJHH-ZDUSSCGKSA-N 1 2 273.267 1.607 40 30 CDEBLO CNC(=O)ONC(=[NH2+])[C@H](O)c1ccc(Cl)cc1Cl ZINC000255189503 345256957 /nfs/dbraw/zinc/25/69/57/345256957.db2.gz QGDJTGYZECQIIN-MRVPVSSYSA-N 1 2 292.122 1.655 40 30 CDEBLO C=CCN1CC2(CCN(c3cccc[nH+]3)CC2)OCC1=O ZINC000248162584 275427161 /nfs/dbraw/zinc/42/71/61/275427161.db2.gz MMCYETZCMNTSOW-UHFFFAOYSA-N 1 2 287.363 1.465 40 30 CDEBLO CC(C)(C#N)[NH+]1CCC(OC[C@@H]2CCOC2)CC1 ZINC000162134380 342435486 /nfs/dbraw/zinc/43/54/86/342435486.db2.gz JCGDOFWQDSLUDC-GFCCVEGCSA-N 1 2 252.358 1.806 40 30 CDEBLO C[NH+]1CCN(c2nn(-c3ccccc3F)nc2C#N)CC1 ZINC000256046941 350908063 /nfs/dbraw/zinc/90/80/63/350908063.db2.gz JEIGLGJIWFXFKT-UHFFFAOYSA-N 1 2 286.314 1.030 40 30 CDEBLO CCN1CC[NH+]([C@@H]2CCC=CCC/C2=N\O)CC1 ZINC000022972523 356624980 /nfs/dbraw/zinc/62/49/80/356624980.db2.gz QLVAROVWWHDQMB-JJBSOTFMSA-N 1 2 251.374 1.953 40 30 CDEBLO Cc1cc(=O)[nH]c(NC(=[NH2+])NCc2ccc(Cl)cc2)n1 ZINC000020423480 171190110 /nfs/dbraw/zinc/19/01/10/171190110.db2.gz ZPPXDYSZKXHKAF-UHFFFAOYSA-N 1 2 291.742 1.468 40 30 CDEBLO CCCCCCCOCCc1nc(N)nc(N)[nH+]1 ZINC000100965199 358837790 /nfs/dbraw/zinc/83/77/90/358837790.db2.gz HFLLQPKWPJOBAZ-UHFFFAOYSA-N 1 2 253.350 1.566 40 30 CDEBLO C/C(=N\[C@@H](C)C[NH3+])c1c(O)c2ccccc2n(C)c1=O ZINC000005400841 390161934 /nfs/dbraw/zinc/16/19/34/390161934.db2.gz LHIZWIYPDYGAGH-LHEXSIKESA-N 1 2 273.336 1.400 40 30 CDEBLO C/C(=N\CC[NH3+])c1c(O)c2ccccc2n(C)c1=O ZINC000004701464 277731846 /nfs/dbraw/zinc/73/18/46/277731846.db2.gz XLDFKRVHCMDOGY-CXUHLZMHSA-N 1 2 259.309 1.012 40 30 CDEBLO O=C(/C=C/c1ccc([N+](=O)[O-])o1)CC[NH+]1CCOCC1 ZINC000031924965 356771607 /nfs/dbraw/zinc/77/16/07/356771607.db2.gz OKDSXHYEAHPAFP-OWOJBTEDSA-N 1 2 280.280 1.492 40 30 CDEBLO C/C(=N\[C@H](C)C[NH3+])c1c(O)c2ccccc2n(C)c1=O ZINC000005401013 390161753 /nfs/dbraw/zinc/16/17/53/390161753.db2.gz LHIZWIYPDYGAGH-CHVKRKBBSA-N 1 2 273.336 1.400 40 30 CDEBLO C#CC[NH+]1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1 ZINC000044756426 175246123 /nfs/dbraw/zinc/24/61/23/175246123.db2.gz UXGOXFFPLMKIOE-UHFFFAOYSA-N 1 2 299.334 1.153 40 30 CDEBLO C[NH+]1CCN(c2c([N+](=O)[O-])cc(C#N)cc2[N+](=O)[O-])CC1 ZINC000026508692 277112126 /nfs/dbraw/zinc/11/21/26/277112126.db2.gz WGOYVIGIFHRTII-UHFFFAOYSA-N 1 2 291.267 1.126 40 30 CDEBLO Cc1ccccc1-n1nc(C#N)c(N2CC[NH+](C)CC2)n1 ZINC000256045665 350908149 /nfs/dbraw/zinc/90/81/49/350908149.db2.gz AKCOLOJAHURIOB-UHFFFAOYSA-N 1 2 282.351 1.199 40 30 CDEBLO COC(=O)[C@@H]1CCC[N@@H+]1CCOc1ccc(CC#N)cc1 ZINC000079311389 374270793 /nfs/dbraw/zinc/27/07/93/374270793.db2.gz CJRQUALMPMLPPU-HNNXBMFYSA-N 1 2 288.347 1.769 40 30 CDEBLO COC(=O)[C@@H]1CCC[N@H+]1CCOc1ccc(CC#N)cc1 ZINC000079311389 374270797 /nfs/dbraw/zinc/27/07/97/374270797.db2.gz CJRQUALMPMLPPU-HNNXBMFYSA-N 1 2 288.347 1.769 40 30 CDEBLO Cc1ncc(NC(=O)N2CC[C@H](c3[nH+]ccn3C)C2)cn1 ZINC000328875340 375997997 /nfs/dbraw/zinc/99/79/97/375997997.db2.gz RZFKSYGSCMPDTB-NSHDSACASA-N 1 2 286.339 1.554 40 30 CDEBLO C=CCO[C@H]1C[N@H+](Cc2nccs2)[C@@H]2COC[C@H]12 ZINC000096185004 378370653 /nfs/dbraw/zinc/37/06/53/378370653.db2.gz PEIWVNMKZPKIBZ-TUAOUCFPSA-N 1 2 266.366 1.545 40 30 CDEBLO C=CCO[C@H]1C[N@@H+](Cc2nccs2)[C@@H]2COC[C@H]12 ZINC000096185004 378370659 /nfs/dbraw/zinc/37/06/59/378370659.db2.gz PEIWVNMKZPKIBZ-TUAOUCFPSA-N 1 2 266.366 1.545 40 30 CDEBLO [NH3+]C1O[C@@H](c2ccc(Br)cc2)C(=O)C1=O ZINC000018269649 391214869 /nfs/dbraw/zinc/21/48/69/391214869.db2.gz OOWDZHGDEHGPPP-VIFPVBQESA-N 1 2 270.082 1.775 40 30 CDEBLO C=C(C)C[NH+]1CCN(C(=O)c2cc(C3CC3)on2)CC1 ZINC000072398283 176396409 /nfs/dbraw/zinc/39/64/09/176396409.db2.gz GCCZQLQBDJRXGN-UHFFFAOYSA-N 1 2 275.352 1.886 40 30 CDEBLO C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cccs1 ZINC000096063944 185084203 /nfs/dbraw/zinc/08/42/03/185084203.db2.gz IURRDZOLYUSQOC-NWDGAFQWSA-N 1 2 298.433 1.771 40 30 CDEBLO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cccs1 ZINC000096063944 185084204 /nfs/dbraw/zinc/08/42/04/185084204.db2.gz IURRDZOLYUSQOC-NWDGAFQWSA-N 1 2 298.433 1.771 40 30 CDEBLO Cc1cc(N2CCOCC2)nc(SC[C@H]2CO2)[nH+]1 ZINC000006189377 356069793 /nfs/dbraw/zinc/06/97/93/356069793.db2.gz QOFUIPJIGYDGSV-SNVBAGLBSA-N 1 2 267.354 1.113 40 30 CDEBLO C=CCOc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000008494640 342501362 /nfs/dbraw/zinc/50/13/62/342501362.db2.gz BOLXHSLSWKDPKK-UHFFFAOYSA-N 1 2 290.363 1.313 40 30 CDEBLO Cc1nc(NC(N)=[NH2+])sc1C(=O)Nc1ccccc1 ZINC000058637188 357409139 /nfs/dbraw/zinc/40/91/39/357409139.db2.gz SANWIOHCDCIEKI-UHFFFAOYSA-N 1 2 275.337 1.609 40 30 CDEBLO C=CC[N@@H+](Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000575422358 364834405 /nfs/dbraw/zinc/83/44/05/364834405.db2.gz VAOALRPMBUEXEI-AWEZNQCLSA-N 1 2 280.393 1.444 40 30 CDEBLO C=CC[N@H+](Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000575422358 364834413 /nfs/dbraw/zinc/83/44/13/364834413.db2.gz VAOALRPMBUEXEI-AWEZNQCLSA-N 1 2 280.393 1.444 40 30 CDEBLO Cn1ncnc1C[N@H+](C)CCOc1cccc(C#N)c1 ZINC000075023923 374161479 /nfs/dbraw/zinc/16/14/79/374161479.db2.gz QFNMVFCGIDHOLS-UHFFFAOYSA-N 1 2 271.324 1.198 40 30 CDEBLO Cn1ncnc1C[N@@H+](C)CCOc1cccc(C#N)c1 ZINC000075023923 374161492 /nfs/dbraw/zinc/16/14/92/374161492.db2.gz QFNMVFCGIDHOLS-UHFFFAOYSA-N 1 2 271.324 1.198 40 30 CDEBLO CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CCO[C@@H]2CCC[C@H]21 ZINC000230082197 375498959 /nfs/dbraw/zinc/49/89/59/375498959.db2.gz SKBOIZIHVYFVSF-MGPQQGTHSA-N 1 2 279.384 1.248 40 30 CDEBLO CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CCO[C@@H]2CCC[C@H]21 ZINC000230082197 375498962 /nfs/dbraw/zinc/49/89/62/375498962.db2.gz SKBOIZIHVYFVSF-MGPQQGTHSA-N 1 2 279.384 1.248 40 30 CDEBLO C=CCNC(=O)C[NH+]1CCC(O)(c2ccccc2F)CC1 ZINC000004967538 170046424 /nfs/dbraw/zinc/04/64/24/170046424.db2.gz DBYJELFUGWSWDM-UHFFFAOYSA-N 1 2 292.354 1.411 40 30 CDEBLO CN(C)/C=[NH+]/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000015777623 356423925 /nfs/dbraw/zinc/42/39/25/356423925.db2.gz SMZZYFZZFGQZFO-UXBLZVDNSA-N 1 2 253.218 1.420 40 30 CDEBLO Cc1cccn2cc(CCNc3nccnc3C#N)[nH+]c12 ZINC000080676060 374979868 /nfs/dbraw/zinc/97/98/68/374979868.db2.gz WRVSLWMSJVUHTQ-UHFFFAOYSA-N 1 2 278.319 1.959 40 30 CDEBLO Cc1cc(=O)[nH]c(NC(=[NH2+])N2C[C@@H](C)C[C@H](C)C2)n1 ZINC000035655783 172332512 /nfs/dbraw/zinc/33/25/12/172332512.db2.gz GNZMVRUSFAZOCX-IUCAKERBSA-N 1 2 263.345 1.002 40 30 CDEBLO CN(C)CSC(=[NH2+])N[C@@H](O)C(Cl)(Cl)Cl ZINC000031912320 356771959 /nfs/dbraw/zinc/77/19/59/356771959.db2.gz IUBAAKNJVPIKBE-BYPYZUCNSA-N 1 2 280.608 1.242 40 30 in-vitro CDEBLO Cc1cc(C)cc(-n2nc(C#N)c(N3CC[NH+](C)CC3)n2)c1 ZINC000256046628 350908044 /nfs/dbraw/zinc/90/80/44/350908044.db2.gz HEKLPYSVBWMNJS-UHFFFAOYSA-N 1 2 296.378 1.508 40 30 CDEBLO N#CCc1nn(-c2ccccc2)c2nc[nH+]c(N)c12 ZINC000001628381 355943386 /nfs/dbraw/zinc/94/33/86/355943386.db2.gz NCVILFMSROPJJB-UHFFFAOYSA-N 1 2 250.265 1.464 40 30 CDEBLO N#CC(=NNC(N)=[NH2+])c1cccc(Cl)c1Cl ZINC000034098298 356809975 /nfs/dbraw/zinc/80/99/75/356809975.db2.gz BXDSJOGMJUKSAE-CHHVJCJISA-N 1 2 256.096 1.704 40 30 CDEBLO O=C(NCC#CC[NH+]1CCOCC1)c1cccc(Cl)c1 ZINC000075164841 367957481 /nfs/dbraw/zinc/95/74/81/367957481.db2.gz NGZMJERNYGQIMB-UHFFFAOYSA-N 1 2 292.766 1.405 40 30 CDEBLO C=CCN(C)C(=O)N[C@@H]1CCCN(c2cccc[nH+]2)C1 ZINC000225428593 374364758 /nfs/dbraw/zinc/36/47/58/374364758.db2.gz TUNXGKGAXMKKDN-CYBMUJFWSA-N 1 2 274.368 1.878 40 30 CDEBLO Cc1nnc(C[N@H+](C)Cc2cccc(C#N)c2)n1C ZINC000049236461 363725314 /nfs/dbraw/zinc/72/53/14/363725314.db2.gz OYAPKHOTKCKRJY-UHFFFAOYSA-N 1 2 255.325 1.627 40 30 CDEBLO Cc1nnc(C[N@@H+](C)Cc2cccc(C#N)c2)n1C ZINC000049236461 363725318 /nfs/dbraw/zinc/72/53/18/363725318.db2.gz OYAPKHOTKCKRJY-UHFFFAOYSA-N 1 2 255.325 1.627 40 30 CDEBLO CCn1c2ccccc2c(O)c(/C=N/[C@@H](C)C[NH3+])c1=O ZINC000005719479 170132686 /nfs/dbraw/zinc/13/26/86/170132686.db2.gz RPQCISVDJDWNNY-VJCPFXPRSA-N 1 2 273.336 1.493 40 30 CDEBLO C(=N/N1CCOCC1)\c1ccc(-n2cc[nH+]c2)cc1 ZINC000007900028 170306914 /nfs/dbraw/zinc/30/69/14/170306914.db2.gz FPDBOKULNHYTRX-LFIBNONCSA-N 1 2 256.309 1.538 40 30 CDEBLO CNC(=O)ONC(=[NH2+])[C@@H](O)c1ccc(Cl)cc1Cl ZINC000255189504 345257023 /nfs/dbraw/zinc/25/70/23/345257023.db2.gz QGDJTGYZECQIIN-QMMMGPOBSA-N 1 2 292.122 1.655 40 30 CDEBLO C=CCN1CCN(C(=O)[C@H]2CCOC2)Cc2ccc[nH+]c21 ZINC000096198900 378370565 /nfs/dbraw/zinc/37/05/65/378370565.db2.gz XUVQBHJDKZBVNV-AWEZNQCLSA-N 1 2 287.363 1.453 40 30 CDEBLO CCOC(=O)N1CC[NH+]([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 ZINC000016682947 285817071 /nfs/dbraw/zinc/81/70/71/285817071.db2.gz ALCHYENEIWGTJQ-UPHZDTRWSA-N 1 2 281.356 1.389 40 30 CDEBLO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000034118585 171831784 /nfs/dbraw/zinc/83/17/84/171831784.db2.gz OOZZZEMBFUTHGX-AVGNSLFASA-N 1 2 287.363 1.994 40 30 CDEBLO O=C(NCc1ccn2cc[nH+]c2c1)N1CC[C@@](F)(CO)C1 ZINC000328685633 538325365 /nfs/dbraw/zinc/32/53/65/538325365.db2.gz FSMFDCPEGIINGU-AWEZNQCLSA-N 1 2 292.314 1.155 40 30 CDEBLO COc1cc2c3c(c1)/C(=[NH+]/NC(N)=S)CCN3CCC2 ZINC000016982480 356450050 /nfs/dbraw/zinc/45/00/50/356450050.db2.gz SRUGIFQLVCSSQO-FOWTUZBSSA-N 1 2 290.392 1.389 40 30 CDEBLO C=CCNC(=O)c1cc(C)nc([C@H]2CCC[N@H+]2C)n1 ZINC000257285527 190027098 /nfs/dbraw/zinc/02/70/98/190027098.db2.gz PHPCTXGQPVZPQA-GFCCVEGCSA-N 1 2 260.341 1.468 40 30 CDEBLO C=CCNC(=O)c1cc(C)nc([C@H]2CCC[N@@H+]2C)n1 ZINC000257285527 190027099 /nfs/dbraw/zinc/02/70/99/190027099.db2.gz PHPCTXGQPVZPQA-GFCCVEGCSA-N 1 2 260.341 1.468 40 30 CDEBLO COc1ccc(C[C@H]([NH3+])C#N)cc1Br ZINC000095096688 184943486 /nfs/dbraw/zinc/94/34/86/184943486.db2.gz IQFHEPQVXZHWPG-QMMMGPOBSA-N 1 2 255.115 1.851 40 30 CDEBLO C#CCNC(=O)C[N@@H+](CC)Cc1ccccc1[N+](=O)[O-] ZINC000040087784 174187978 /nfs/dbraw/zinc/18/79/78/174187978.db2.gz IBLAFOQYVCWMBX-UHFFFAOYSA-N 1 2 275.308 1.166 40 30 CDEBLO C#CCNC(=O)C[N@H+](CC)Cc1ccccc1[N+](=O)[O-] ZINC000040087784 174187980 /nfs/dbraw/zinc/18/79/80/174187980.db2.gz IBLAFOQYVCWMBX-UHFFFAOYSA-N 1 2 275.308 1.166 40 30 CDEBLO NC(=S)N/[NH+]=C(/c1ccccc1)c1ccccc1N ZINC000001620689 355942124 /nfs/dbraw/zinc/94/21/24/355942124.db2.gz XQOBSDQOAOJSGJ-LGMDPLHJSA-N 1 2 270.361 1.854 40 30 CDEBLO N#Cc1cc(N)ccc1N1CCN(c2cccc[nH+]2)CC1 ZINC000020135152 374847106 /nfs/dbraw/zinc/84/71/06/374847106.db2.gz FXSRZORGMDXKJG-UHFFFAOYSA-N 1 2 279.347 1.862 40 30 CDEBLO Cc1ccc(-n2nc(C#N)c(N3CC[NH+](C)CC3)n2)cc1 ZINC000256046226 350908072 /nfs/dbraw/zinc/90/80/72/350908072.db2.gz DODXFHJWWKOCMH-UHFFFAOYSA-N 1 2 282.351 1.199 40 30 CDEBLO C[NH+]1CCN(C(=O)/C=C/C(=O)c2ccccc2)CC1 ZINC000031961609 171670721 /nfs/dbraw/zinc/67/07/21/171670721.db2.gz PMCKEXXXACICST-BQYQJAHWSA-N 1 2 258.321 1.200 40 30 CDEBLO C=CCNC(=O)[C@]1(C)CCCN(c2cc[nH+]c(C)n2)C1 ZINC000257215568 377846974 /nfs/dbraw/zinc/84/69/74/377846974.db2.gz CQRVSQQCPYPXBN-OAHLLOKOSA-N 1 2 274.368 1.694 40 30 CDEBLO Cc1cc(=O)[nH]c(NC(=[NH2+])N2C[C@H](C)C[C@@H](C)C2)n1 ZINC000020344131 171153296 /nfs/dbraw/zinc/15/32/96/171153296.db2.gz GNZMVRUSFAZOCX-RKDXNWHRSA-N 1 2 263.345 1.002 40 30 CDEBLO C#CC[NH+]1CCN(C(=O)CCn2cnc3ccccc32)CC1 ZINC000079050277 374764325 /nfs/dbraw/zinc/76/43/25/374764325.db2.gz SJDKXHIIBKUWOY-UHFFFAOYSA-N 1 2 296.374 1.204 40 30 CDEBLO Cc1cc(C[NH+]2CCN(c3ccc(C#N)cn3)CC2)on1 ZINC000054369405 347821514 /nfs/dbraw/zinc/82/15/14/347821514.db2.gz JAWVXVWWRBJKHR-UHFFFAOYSA-N 1 2 283.335 1.572 40 30 CDEBLO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=N\O)CC1 ZINC000409007283 363823772 /nfs/dbraw/zinc/82/37/72/363823772.db2.gz NLRXHBKHMPPBLD-LCYFTJDESA-N 1 2 264.285 1.155 40 30 CDEBLO C=CC[N@H+](Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000072970237 374071597 /nfs/dbraw/zinc/07/15/97/374071597.db2.gz NZWNYHNIFHIDMY-AWEZNQCLSA-N 1 2 265.378 1.862 40 30 CDEBLO C=CC[N@@H+](Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000072970237 374071605 /nfs/dbraw/zinc/07/16/05/374071605.db2.gz NZWNYHNIFHIDMY-AWEZNQCLSA-N 1 2 265.378 1.862 40 30 CDEBLO C=CCNc1nc(N2CCOCC2)nc(NC(C)C)[nH+]1 ZINC000005000669 170053239 /nfs/dbraw/zinc/05/32/39/170053239.db2.gz KCMAZSHDUPHWEF-UHFFFAOYSA-N 1 2 278.360 1.126 40 30 CDEBLO C=CCNc1nc(NC(C)C)[nH+]c(N2CCOCC2)n1 ZINC000005000669 170053241 /nfs/dbraw/zinc/05/32/41/170053241.db2.gz KCMAZSHDUPHWEF-UHFFFAOYSA-N 1 2 278.360 1.126 40 30 CDEBLO C=CCNc1nc(NC(C)C)nc(N2CCOCC2)[nH+]1 ZINC000005000669 170053243 /nfs/dbraw/zinc/05/32/43/170053243.db2.gz KCMAZSHDUPHWEF-UHFFFAOYSA-N 1 2 278.360 1.126 40 30 CDEBLO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1cnn(C)c1 ZINC000096041506 185069856 /nfs/dbraw/zinc/06/98/56/185069856.db2.gz YXNJZOJFTPYZQY-RRFJBIMHSA-N 1 2 277.368 1.355 40 30 CDEBLO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1cnn(C)c1 ZINC000096041506 185069857 /nfs/dbraw/zinc/06/98/57/185069857.db2.gz YXNJZOJFTPYZQY-RRFJBIMHSA-N 1 2 277.368 1.355 40 30 CDEBLO COC(=O)[C@H](c1cccc(C#N)c1)[N@@H+]1CC[C@H](CCO)C1 ZINC000083211756 178357054 /nfs/dbraw/zinc/35/70/54/178357054.db2.gz IAPGGSWZQLEHQH-DOMZBBRYSA-N 1 2 288.347 1.477 40 30 CDEBLO COC(=O)[C@H](c1cccc(C#N)c1)[N@H+]1CC[C@H](CCO)C1 ZINC000083211756 178357058 /nfs/dbraw/zinc/35/70/58/178357058.db2.gz IAPGGSWZQLEHQH-DOMZBBRYSA-N 1 2 288.347 1.477 40 30 CDEBLO O=[N+]([O-])c1ccc(O)c(C[n+]2ccc3ccccc3c2)c1 ZINC000409415746 364094175 /nfs/dbraw/zinc/09/41/75/364094175.db2.gz QEPLNTYTVGJJAL-UHFFFAOYSA-N 1 2 281.291 1.533 40 30 CDEBLO C=CCNC(=O)[C@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057467022 359100012 /nfs/dbraw/zinc/10/00/12/359100012.db2.gz CYSZQDXLLXUIAR-ZDUSSCGKSA-N 1 2 291.370 1.638 40 30 CDEBLO C[NH+](C)c1ccc(-n2cccc2/C=N/NC(N)=S)cc1 ZINC000408952823 363733066 /nfs/dbraw/zinc/73/30/66/363733066.db2.gz NBUBNKUOMMSMTF-MHWRWJLKSA-N 1 2 287.392 1.710 40 30 CDEBLO N#CCCNC(=O)C[N@@H+](Cc1ccccc1F)C1CC1 ZINC000044889328 371987879 /nfs/dbraw/zinc/98/78/79/371987879.db2.gz UNTCMEXLJHOXCN-UHFFFAOYSA-N 1 2 275.327 1.820 40 30 CDEBLO N#CCCNC(=O)C[N@H+](Cc1ccccc1F)C1CC1 ZINC000044889328 371987882 /nfs/dbraw/zinc/98/78/82/371987882.db2.gz UNTCMEXLJHOXCN-UHFFFAOYSA-N 1 2 275.327 1.820 40 30 CDEBLO C=CCNC(=O)[C@H](C)[NH+]1CCN(c2ccccc2O)CC1 ZINC000057503811 375515906 /nfs/dbraw/zinc/51/59/06/375515906.db2.gz HOQPACGWVZAKTJ-ZDUSSCGKSA-N 1 2 289.379 1.205 40 30 CDEBLO C=CCOC[C@@H]1Cn2cc[nH+]c2CN(C(=O)COCC)C1 ZINC000096187861 378370592 /nfs/dbraw/zinc/37/05/92/378370592.db2.gz LTIPKSSAPQUTPG-CYBMUJFWSA-N 1 2 293.367 1.081 40 30 CDEBLO Cc1cccc(NC(=O)NCC#CC[NH+]2CCOCC2)c1 ZINC000075164898 176670577 /nfs/dbraw/zinc/67/05/77/176670577.db2.gz NCSZAALPOFSQCA-UHFFFAOYSA-N 1 2 287.363 1.452 40 30 CDEBLO Cc1cccc2[nH+]c(Cn3cnc(C#N)c3C#N)cn21 ZINC000159624560 362473617 /nfs/dbraw/zinc/47/36/17/362473617.db2.gz KOJYYSVTUCUDSC-UHFFFAOYSA-N 1 2 262.276 1.631 40 30 CDEBLO N#Cc1ccc(F)c(C[N@H+]2CCCC[C@H]2C(N)=O)c1 ZINC000044892184 391706878 /nfs/dbraw/zinc/70/68/78/391706878.db2.gz AZRMSYJHCFQORI-ZDUSSCGKSA-N 1 2 261.300 1.537 40 30 CDEBLO N#Cc1ccc(F)c(C[N@@H+]2CCCC[C@H]2C(N)=O)c1 ZINC000044892184 391706883 /nfs/dbraw/zinc/70/68/83/391706883.db2.gz AZRMSYJHCFQORI-ZDUSSCGKSA-N 1 2 261.300 1.537 40 30 CDEBLO C[C@]1(/[NH+]=C/Cc2ccccc2)CCS(=O)(=O)C1 ZINC000028615201 377545161 /nfs/dbraw/zinc/54/51/61/377545161.db2.gz VRKBGVSKGWDEJR-FYQHACEVSA-N 1 2 251.351 1.877 40 30 CDEBLO CC(C)CCc1cc(=O)[nH]c(NC(=[NH2+])N2CCCCC2)n1 ZINC000019819775 356507546 /nfs/dbraw/zinc/50/75/46/356507546.db2.gz JBTHCIIKSGVXSX-UHFFFAOYSA-N 1 2 291.399 1.791 40 30 CDEBLO CCN1CC[NH+]([C@H]2CCC=CCC/C2=N\O)CC1 ZINC000022972316 356625223 /nfs/dbraw/zinc/62/52/23/356625223.db2.gz QLVAROVWWHDQMB-ZPTJQXHMSA-N 1 2 251.374 1.953 40 30 CDEBLO CCCCCCCCNC(=S)NN1CC[NH+](C)CC1 ZINC000100980505 358838630 /nfs/dbraw/zinc/83/86/30/358838630.db2.gz KIWXYKRJRLSUSI-UHFFFAOYSA-N 1 2 286.489 1.973 40 30 CDEBLO C=CCNC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000057712337 359108023 /nfs/dbraw/zinc/10/80/23/359108023.db2.gz WJRJUASORVOAAT-UHFFFAOYSA-N 1 2 293.798 1.764 40 30 CDEBLO Cn1cc[nH+]c1Cn1c(C#N)cc(N)c1OC(C)(C)C ZINC000225875409 359627005 /nfs/dbraw/zinc/62/70/05/359627005.db2.gz HCKICCVUVMHLMW-UHFFFAOYSA-N 1 2 273.340 1.901 40 30 CDEBLO CCOC(=O)N1CC[NH+]([C@@H]2CCC/C2=N/O)CC1 ZINC000100986911 285816946 /nfs/dbraw/zinc/81/69/46/285816946.db2.gz GKZWZULLEAQWRI-COVOJHCQSA-N 1 2 255.318 1.143 40 30 CDEBLO CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CCO[C@H]2CCC[C@@H]21 ZINC000079354356 362164484 /nfs/dbraw/zinc/16/44/84/362164484.db2.gz SKBOIZIHVYFVSF-RDBSUJKOSA-N 1 2 279.384 1.248 40 30 CDEBLO CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CCO[C@H]2CCC[C@@H]21 ZINC000079354356 362164489 /nfs/dbraw/zinc/16/44/89/362164489.db2.gz SKBOIZIHVYFVSF-RDBSUJKOSA-N 1 2 279.384 1.248 40 30 CDEBLO C=C(C)C[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000028051498 364846189 /nfs/dbraw/zinc/84/61/89/364846189.db2.gz GOPYGMZXRBVDRR-UHFFFAOYSA-N 1 2 294.420 1.877 40 30 CDEBLO C=C(C)C[NH+]1CCN(C(=O)c2cc(CCC)n[nH]2)CC1 ZINC000072398273 176396503 /nfs/dbraw/zinc/39/65/03/176396503.db2.gz MPPNHPDYWXWITN-UHFFFAOYSA-N 1 2 276.384 1.696 40 30 CDEBLO C=C(C)C[NH+]1CCN(C(=O)c2cc(CCC)[nH]n2)CC1 ZINC000072398273 176396504 /nfs/dbraw/zinc/39/65/04/176396504.db2.gz MPPNHPDYWXWITN-UHFFFAOYSA-N 1 2 276.384 1.696 40 30 CDEBLO CC(C)(C(=O)NCC1=CCCOC1)[NH+]1CCOCC1 ZINC000329317400 361477335 /nfs/dbraw/zinc/47/73/35/361477335.db2.gz FHWCRKGFEGTNBY-UHFFFAOYSA-N 1 2 268.357 1.400 40 30 CDEBLO C=CCOC[C@H]1Cn2cc[nH+]c2CN(C(=O)COCC)C1 ZINC000096187860 256805198 /nfs/dbraw/zinc/80/51/98/256805198.db2.gz LTIPKSSAPQUTPG-ZDUSSCGKSA-N 1 2 293.367 1.081 40 30 CDEBLO NC(N)=[NH+]/N=C\c1c(-c2ccccc2)nc2sccn12 ZINC000031861784 356770939 /nfs/dbraw/zinc/77/09/39/356770939.db2.gz KDBAPMXTNHFRIH-PXNMLYILSA-N 1 2 284.348 1.670 40 30 CDEBLO O=C(NCC#CC[NH+]1CCOCC1)Nc1cccs1 ZINC000075164904 367957498 /nfs/dbraw/zinc/95/74/98/367957498.db2.gz GCTKBEOFEJKZLW-UHFFFAOYSA-N 1 2 279.365 1.205 40 30 CDEBLO CCn1c2ccccc2c(O)c(/C=N/[C@H](C)C[NH3+])c1=O ZINC000005719480 170132969 /nfs/dbraw/zinc/13/29/69/170132969.db2.gz RPQCISVDJDWNNY-IYPWXLATSA-N 1 2 273.336 1.493 40 30 CDEBLO C[C@@H]1SC(/[NH+]=C/c2ccc(N(C)C)cc2)=NNC1=O ZINC000000041041 279070290 /nfs/dbraw/zinc/07/02/90/279070290.db2.gz HJCWHNGDEWZBJF-PFMRQGHBSA-N 1 2 276.365 1.694 40 30 CDEBLO C=CCN1CCN(C(=O)c2cnccn2)Cc2ccc[nH+]c21 ZINC000096198886 378370980 /nfs/dbraw/zinc/37/09/80/378370980.db2.gz JPLGUUWYWRVOGE-UHFFFAOYSA-N 1 2 295.346 1.520 40 30 CDEBLO Cc1ccc(-n2nc(C#N)c(N3CC[NH+](C)CC3)n2)c(C)c1 ZINC000256045750 350908027 /nfs/dbraw/zinc/90/80/27/350908027.db2.gz AUYLVCYRVBXXAG-UHFFFAOYSA-N 1 2 296.378 1.508 40 30 CDEBLO CN(C)/C=[NH+]\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000031720017 356768635 /nfs/dbraw/zinc/76/86/35/356768635.db2.gz SMZZYFZZFGQZFO-POHAHGRESA-N 1 2 253.218 1.420 40 30 CDEBLO CC1CCN(c2c(N)cc(C#N)n2Cc2[nH+]ccn2C)CC1 ZINC000225866634 359625079 /nfs/dbraw/zinc/62/50/79/359625079.db2.gz SIIPMYDYESNSLG-UHFFFAOYSA-N 1 2 298.394 1.960 40 30 CDEBLO C=CCN1CCN(C(=O)[C@@H]2CCOC2)Cc2ccc[nH+]c21 ZINC000096198899 378372994 /nfs/dbraw/zinc/37/29/94/378372994.db2.gz XUVQBHJDKZBVNV-CQSZACIVSA-N 1 2 287.363 1.453 40 30 CDEBLO C=CCN1CCN(S(=O)(=O)C2CC2)Cc2ccc[nH+]c21 ZINC000096260848 390985288 /nfs/dbraw/zinc/98/52/88/390985288.db2.gz CDVYGMJPQNMKFA-UHFFFAOYSA-N 1 2 293.392 1.382 40 30 CDEBLO COCCc1noc(C[N@H+](C)[C@H]2CC[C@@H](C#N)C2)n1 ZINC000330488599 391431444 /nfs/dbraw/zinc/43/14/44/391431444.db2.gz JFVCOIBUJJCWFY-MNOVXSKESA-N 1 2 264.329 1.383 40 30 CDEBLO COCCc1noc(C[N@@H+](C)[C@H]2CC[C@@H](C#N)C2)n1 ZINC000330488599 391431445 /nfs/dbraw/zinc/43/14/45/391431445.db2.gz JFVCOIBUJJCWFY-MNOVXSKESA-N 1 2 264.329 1.383 40 30 CDEBLO N#CC1(C(=O)N2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000156020232 188238719 /nfs/dbraw/zinc/23/87/19/188238719.db2.gz VXTGYSQJKNRLAX-UHFFFAOYSA-N 1 2 269.348 1.635 40 30 CDEBLO CCOCCn1c(C#N)cc(N)c1[NH+](CC)CC ZINC000225864371 361417610 /nfs/dbraw/zinc/41/76/10/361417610.db2.gz QNQUQRTYWPXOKP-UHFFFAOYSA-N 1 2 250.346 1.825 40 30 CDEBLO COCCc1noc(C[N@H+](C)[C@@H]2CC[C@@H](C#N)C2)n1 ZINC000330488598 391431060 /nfs/dbraw/zinc/43/10/60/391431060.db2.gz JFVCOIBUJJCWFY-GHMZBOCLSA-N 1 2 264.329 1.383 40 30 CDEBLO COCCc1noc(C[N@@H+](C)[C@@H]2CC[C@@H](C#N)C2)n1 ZINC000330488598 391431064 /nfs/dbraw/zinc/43/10/64/391431064.db2.gz JFVCOIBUJJCWFY-GHMZBOCLSA-N 1 2 264.329 1.383 40 30 CDEBLO CCCCOc1cccc(C=NNC(=[NH2+])NO)c1 ZINC000005784109 170140036 /nfs/dbraw/zinc/14/00/36/170140036.db2.gz JEJRGAFRJSZGCI-NTEUORMPSA-N 1 2 250.302 1.493 40 30 CDEBLO N#CC(=NNC(N)=[NH2+])c1cccc(Cl)c1Cl ZINC000256080863 362571361 /nfs/dbraw/zinc/57/13/61/362571361.db2.gz BXDSJOGMJUKSAE-UHFFFAOYSA-N 1 2 256.096 1.494 40 30 CDEBLO CCOC(=O)C1=C(Nc2ccc(OC)cc2)C(N)=[NH+]C1=N ZINC000100367870 358828372 /nfs/dbraw/zinc/82/83/72/358828372.db2.gz VAYGZHQOQYZSME-UHFFFAOYSA-N 1 2 288.307 1.082 40 30 CDEBLO COc1cc2c3c(c1)/C(=[NH+]\NC(N)=S)CCN3CCC2 ZINC000033878677 286261641 /nfs/dbraw/zinc/26/16/41/286261641.db2.gz SRUGIFQLVCSSQO-VBKFSLOCSA-N 1 2 290.392 1.389 40 30 CDEBLO C=C[C@@H](COC)NC(=O)N1CCC(c2c[nH+]cn2C)CC1 ZINC001348676306 966125528 /nfs/dbraw/zinc/12/55/28/966125528.db2.gz NSGIOGNBUWVPIZ-ZDUSSCGKSA-N 1 2 292.383 1.510 40 30 CDEBLO CCN(CC)c1ccc(C=[NH+]Nc2nnc(C)n2N)cc1 ZINC000005736494 170135470 /nfs/dbraw/zinc/13/54/70/170135470.db2.gz RSMPRCWNJJOTRV-MHWRWJLKSA-N 1 2 287.371 1.593 40 30 CDEBLO C[NH2+]C/C(Cl)=N/S(=O)(=O)c1ccc(C)cc1 ZINC000008034772 290637379 /nfs/dbraw/zinc/63/73/79/290637379.db2.gz KPTLQKCMVDTPPR-RAXLEYEMSA-N 1 2 260.746 1.540 40 30 in-vitro CDEBLO CCN(C(=[NH2+])Nc1nc(C)cc(=O)[nH]1)c1ccccc1 ZINC000016991939 357582601 /nfs/dbraw/zinc/58/26/01/357582601.db2.gz QZMIWABOFUYOQE-UHFFFAOYSA-N 1 2 271.324 1.551 40 30 CDEBLO C=CCN1CCN(C(=O)[C@H]2CCCO2)Cc2ccc[nH+]c21 ZINC000306124382 364946850 /nfs/dbraw/zinc/94/68/50/364946850.db2.gz BNUVMIXDHHWEHC-CQSZACIVSA-N 1 2 287.363 1.595 40 30 CDEBLO C[N@@H+]1C[C@@H](F)[C@@H](OCc2nc3ccc(C#N)cc3[nH]2)C1 ZINC000096112284 185100767 /nfs/dbraw/zinc/10/07/67/185100767.db2.gz NQYIDLWSOLTFKX-MFKMUULPSA-N 1 2 274.299 1.603 40 30 biogenic,in-vitro CDEBLO C[N@H+]1C[C@@H](F)[C@@H](OCc2nc3ccc(C#N)cc3[nH]2)C1 ZINC000096112284 185100769 /nfs/dbraw/zinc/10/07/69/185100769.db2.gz NQYIDLWSOLTFKX-MFKMUULPSA-N 1 2 274.299 1.603 40 30 biogenic,in-vitro CDEBLO COc1ccc(C[C@@H]([NH3+])C#N)cc1Br ZINC000095096689 366450634 /nfs/dbraw/zinc/45/06/34/366450634.db2.gz IQFHEPQVXZHWPG-MRVPVSSYSA-N 1 2 255.115 1.851 40 30 CDEBLO COc1cc(N2CCCCC2)ccc1/C=[NH+]/NC(N)=S ZINC000409239411 363979112 /nfs/dbraw/zinc/97/91/12/363979112.db2.gz NHMZLUWREPZXST-MHWRWJLKSA-N 1 2 292.408 1.853 40 30 CDEBLO Cc1ccccc1NC(=O)NCC#CC[NH+]1CCOCC1 ZINC000075164934 367957794 /nfs/dbraw/zinc/95/77/94/367957794.db2.gz BGUXHSFHGFTJKX-UHFFFAOYSA-N 1 2 287.363 1.452 40 30 CDEBLO C=C(C)C[NH+]1CCN(C(=O)c2noc3c2CCCC3)CC1 ZINC000072398256 176396612 /nfs/dbraw/zinc/39/66/12/176396612.db2.gz QEMCRIGKQRLPMW-UHFFFAOYSA-N 1 2 289.379 1.887 40 30 CDEBLO CC[C@@H]1C[N@@H+]([C@H](C(N)=O)c2ccc(C#N)cc2)CCS1 ZINC000072862982 390914844 /nfs/dbraw/zinc/91/48/44/390914844.db2.gz IGQHUUNQJBYUPB-KGLIPLIRSA-N 1 2 289.404 1.912 40 30 CDEBLO CC[C@@H]1C[N@H+]([C@H](C(N)=O)c2ccc(C#N)cc2)CCS1 ZINC000072862982 390914846 /nfs/dbraw/zinc/91/48/46/390914846.db2.gz IGQHUUNQJBYUPB-KGLIPLIRSA-N 1 2 289.404 1.912 40 30 CDEBLO C=C[C@H](COC)NC(=O)N1CCC(c2c[nH+]cn2C)CC1 ZINC001348676305 966124291 /nfs/dbraw/zinc/12/42/91/966124291.db2.gz NSGIOGNBUWVPIZ-CYBMUJFWSA-N 1 2 292.383 1.510 40 30 CDEBLO C=CCN1CCN(C(=O)CCOC)Cc2ccc[nH+]c21 ZINC000096069196 185085624 /nfs/dbraw/zinc/08/56/24/185085624.db2.gz UMZLOAWBRMAPIR-UHFFFAOYSA-N 1 2 275.352 1.453 40 30 CDEBLO C=CCNC(=O)[C@@]1(C)CCCN(c2cc[nH+]c(C)n2)C1 ZINC000257215567 377847664 /nfs/dbraw/zinc/84/76/64/377847664.db2.gz CQRVSQQCPYPXBN-HNNXBMFYSA-N 1 2 274.368 1.694 40 30 CDEBLO CCN(CC#N)C(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000078097868 177322493 /nfs/dbraw/zinc/32/24/93/177322493.db2.gz PEGVKZKLXRMXIF-HNNXBMFYSA-N 1 2 287.363 1.259 40 30 CDEBLO CCN(CC#N)C(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000078097868 177322496 /nfs/dbraw/zinc/32/24/96/177322496.db2.gz PEGVKZKLXRMXIF-HNNXBMFYSA-N 1 2 287.363 1.259 40 30 CDEBLO C[NH+]1CCN(C#CC(=O)c2ccc(Cl)cc2)CC1 ZINC000062723505 276915794 /nfs/dbraw/zinc/91/57/94/276915794.db2.gz LAIWMWXJMJXQPE-UHFFFAOYSA-N 1 2 262.740 1.731 40 30 CDEBLO CC(C)(C)C1=CC[N@H+](CCNC(=O)c2cnn[nH]2)CC1 ZINC000329105885 527621599 /nfs/dbraw/zinc/62/15/99/527621599.db2.gz OOKOHKFFOOQDCM-UHFFFAOYSA-N 1 2 277.372 1.788 40 30 CDEBLO CC(C)(C)C1=CC[N@@H+](CCNC(=O)c2cnn[nH]2)CC1 ZINC000329105885 527621606 /nfs/dbraw/zinc/62/16/06/527621606.db2.gz OOKOHKFFOOQDCM-UHFFFAOYSA-N 1 2 277.372 1.788 40 30 CDEBLO C[NH2+]C/C(Cl)=N\S(=O)(=O)c1ccc(C)cc1 ZINC000013099144 283495727 /nfs/dbraw/zinc/49/57/27/283495727.db2.gz KPTLQKCMVDTPPR-JLHYYAGUSA-N 1 2 260.746 1.540 40 30 in-vitro CDEBLO C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCC[NH+]1CCOCC1)C2 ZINC000022698158 171396378 /nfs/dbraw/zinc/39/63/78/171396378.db2.gz ILWKDWOVXBAZLO-YOEHRIQHSA-N 1 2 292.423 1.817 40 30 CDEBLO CCN(CC#N)C(=O)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000078097870 177322418 /nfs/dbraw/zinc/32/24/18/177322418.db2.gz PEGVKZKLXRMXIF-OAHLLOKOSA-N 1 2 287.363 1.259 40 30 CDEBLO CCN(CC#N)C(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000078097870 177322419 /nfs/dbraw/zinc/32/24/19/177322419.db2.gz PEGVKZKLXRMXIF-OAHLLOKOSA-N 1 2 287.363 1.259 40 30 CDEBLO C=CCO[C@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1cnn(C)c1 ZINC000096065867 185084236 /nfs/dbraw/zinc/08/42/36/185084236.db2.gz YXNJZOJFTPYZQY-SOUVJXGZSA-N 1 2 277.368 1.355 40 30 CDEBLO C=CCO[C@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1cnn(C)c1 ZINC000096065867 185084237 /nfs/dbraw/zinc/08/42/37/185084237.db2.gz YXNJZOJFTPYZQY-SOUVJXGZSA-N 1 2 277.368 1.355 40 30 CDEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2COCC[NH2+]2)n1 ZINC000585289285 342258734 /nfs/dbraw/zinc/25/87/34/342258734.db2.gz HHFPSWYDXWETBT-CQSZACIVSA-N 1 2 296.334 1.456 40 30 CDEBLO [NH2+]=C(Nc1nc2c(c(=O)[nH]1)CCCC2)N1CCCCC1 ZINC000019819802 356507661 /nfs/dbraw/zinc/50/76/61/356507661.db2.gz YILVCNSVLNDWOD-UHFFFAOYSA-N 1 2 275.356 1.081 40 30 CDEBLO C=CCNC(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000057467015 359099673 /nfs/dbraw/zinc/09/96/73/359099673.db2.gz SVYIBKXCXZUJDY-UHFFFAOYSA-N 1 2 259.353 1.111 40 30 CDEBLO C=C(C)C[NH+]1CCN(C(=O)c2cc(C3CC3)nn2C)CC1 ZINC000072398298 176396438 /nfs/dbraw/zinc/39/64/38/176396438.db2.gz KCAKMYOROQDEKQ-UHFFFAOYSA-N 1 2 288.395 1.631 40 30 CDEBLO O=C(NCC#Cc1cccc(F)c1)NCCn1cc[nH+]c1 ZINC000225748613 329528906 /nfs/dbraw/zinc/52/89/06/329528906.db2.gz VBTIWFUNIWJENU-UHFFFAOYSA-N 1 2 286.310 1.373 40 30 CDEBLO CCCCOc1cccc(C=NNC(=[NH2+])NO)c1 ZINC000031772005 356769919 /nfs/dbraw/zinc/76/99/19/356769919.db2.gz JEJRGAFRJSZGCI-ZROIWOOFSA-N 1 2 250.302 1.703 40 30 CDEBLO Cc1ccc(C)c(-n2nc(C#N)c(N3CC[NH+](C)CC3)n2)c1 ZINC000256047207 350908126 /nfs/dbraw/zinc/90/81/26/350908126.db2.gz LCSYFOGGDNTGAC-UHFFFAOYSA-N 1 2 296.378 1.508 40 30 CDEBLO CC[NH+](CC)c1c(N)cc(C#N)n1C[C@@H]1CCCO1 ZINC000225864041 361404566 /nfs/dbraw/zinc/40/45/66/361404566.db2.gz LFOMLCHSWDHZNP-LBPRGKRZSA-N 1 2 262.357 1.967 40 30 CDEBLO CCOC(=O)c1c2[nH+]c(N)c(C#N)c(N)c2c2ccccn21 ZINC000257173785 359039775 /nfs/dbraw/zinc/03/97/75/359039775.db2.gz WZJCFEUPPYDUFY-UHFFFAOYSA-N 1 2 295.302 1.700 40 30 CDEBLO C[C@@H](CNC(=O)C1(C#N)CCCCC1)[N@@H+]1CCOC[C@H]1C ZINC000079002036 359905967 /nfs/dbraw/zinc/90/59/67/359905967.db2.gz GPKLJTLVPADMLG-UONOGXRCSA-N 1 2 293.411 1.686 40 30 CDEBLO C[C@@H](CNC(=O)C1(C#N)CCCCC1)[N@H+]1CCOC[C@H]1C ZINC000079002036 359905969 /nfs/dbraw/zinc/90/59/69/359905969.db2.gz GPKLJTLVPADMLG-UONOGXRCSA-N 1 2 293.411 1.686 40 30 CDEBLO CC[N@H+](Cc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000058339219 375734157 /nfs/dbraw/zinc/73/41/57/375734157.db2.gz YRVBYZIFBFGLCC-AWEZNQCLSA-N 1 2 278.377 1.567 40 30 CDEBLO CC[N@@H+](Cc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000058339219 375734161 /nfs/dbraw/zinc/73/41/61/375734161.db2.gz YRVBYZIFBFGLCC-AWEZNQCLSA-N 1 2 278.377 1.567 40 30 CDEBLO CN(CCC#N)c1ccc(/C=[NH+]/NC(N)=S)cc1 ZINC000003263496 375610389 /nfs/dbraw/zinc/61/03/89/375610389.db2.gz JCGJYSYMVNVSFF-OQLLNIDSSA-N 1 2 261.354 1.204 40 30 CDEBLO Cc1cc(=O)[nH]c(NC(=[NH2+])N2C[C@H](C)C[C@H](C)C2)n1 ZINC000020344134 356537440 /nfs/dbraw/zinc/53/74/40/356537440.db2.gz GNZMVRUSFAZOCX-DTORHVGOSA-N 1 2 263.345 1.002 40 30 CDEBLO C=CC[N@H+](Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000072970236 374072118 /nfs/dbraw/zinc/07/21/18/374072118.db2.gz NZWNYHNIFHIDMY-CQSZACIVSA-N 1 2 265.378 1.862 40 30 CDEBLO C=CC[N@@H+](Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000072970236 374072123 /nfs/dbraw/zinc/07/21/23/374072123.db2.gz NZWNYHNIFHIDMY-CQSZACIVSA-N 1 2 265.378 1.862 40 30 CDEBLO C=CCN1CCN(C(=O)COC)Cc2ccc[nH+]c21 ZINC000096060963 185082998 /nfs/dbraw/zinc/08/29/98/185082998.db2.gz RUYQVVHQPJTADR-UHFFFAOYSA-N 1 2 261.325 1.063 40 30 CDEBLO C[C@@]1(/[NH+]=C/Cc2ccccc2)CCS(=O)(=O)C1 ZINC000028615200 377544432 /nfs/dbraw/zinc/54/44/32/377544432.db2.gz VRKBGVSKGWDEJR-OZYJXZHSSA-N 1 2 251.351 1.877 40 30 CDEBLO C[NH+]1C=CC(=CC=c2ccc3c(n2)C(=O)C=CC=3)C=C1 ZINC000584905979 342110688 /nfs/dbraw/zinc/11/06/88/342110688.db2.gz HHGAYQPAYNERKL-UHFFFAOYSA-N 1 2 262.312 1.294 40 30 CDEBLO O=[N+]([O-])c1cccc(/C=N/CCC[NH+]2CCOCC2)c1O ZINC000006219889 170183550 /nfs/dbraw/zinc/18/35/50/170183550.db2.gz BXAIHMMWSIAJQD-RVDMUPIBSA-N 1 2 293.323 1.442 40 30 CDEBLO Cn1cc[nH+]c1Cn1c(C#N)cc(N)c1N1CCCC1 ZINC000225864686 361421000 /nfs/dbraw/zinc/42/10/00/361421000.db2.gz XEHPKEBWKQGWAR-UHFFFAOYSA-N 1 2 270.340 1.324 40 30 CDEBLO C=C(C)C(=O)N1CCC(C(=O)c2cc(C)c[nH+]c2N)CC1 ZINC000072398530 176397101 /nfs/dbraw/zinc/39/71/01/176397101.db2.gz SIVNFIIBGSMAFA-UHFFFAOYSA-N 1 2 287.363 1.970 40 30 CDEBLO CCOC(=O)N1CC[NH+]([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 ZINC000016682948 170709225 /nfs/dbraw/zinc/70/92/25/170709225.db2.gz ALCHYENEIWGTJQ-FNCLDAALSA-N 1 2 281.356 1.389 40 30 CDEBLO C#CCNC(=O)[C@H]1CCCN(c2[nH+]c3ccccc3n2C)C1 ZINC000072389599 176393723 /nfs/dbraw/zinc/39/37/23/176393723.db2.gz HWOZKYHQVFHQBP-ZDUSSCGKSA-N 1 2 296.374 1.539 40 30 CDEBLO Cc1ccc(C)c(N2CC[NH+](CC(=O)NCC#N)CC2)c1 ZINC000164564731 328426995 /nfs/dbraw/zinc/42/69/95/328426995.db2.gz VVEYTOUUIJZIMS-UHFFFAOYSA-N 1 2 286.379 1.065 40 30 CDEBLO CC[C@H]1C[N@@H+]([C@H](C(N)=O)c2ccc(C#N)cc2)CCS1 ZINC000072862985 358738535 /nfs/dbraw/zinc/73/85/35/358738535.db2.gz IGQHUUNQJBYUPB-KBPBESRZSA-N 1 2 289.404 1.912 40 30 CDEBLO CC[C@H]1C[N@H+]([C@H](C(N)=O)c2ccc(C#N)cc2)CCS1 ZINC000072862985 358738537 /nfs/dbraw/zinc/73/85/37/358738537.db2.gz IGQHUUNQJBYUPB-KBPBESRZSA-N 1 2 289.404 1.912 40 30 CDEBLO N#Cc1ccnc(NCCCNc2cccc[nH+]2)c1 ZINC000330032088 374838032 /nfs/dbraw/zinc/83/80/32/374838032.db2.gz IAPXRQQECOZPKM-UHFFFAOYSA-N 1 2 253.309 1.684 40 30 CDEBLO CC(C)OCC[NH+]1CCN(C(=O)C2(C#N)CCCC2)CC1 ZINC000080482669 374941268 /nfs/dbraw/zinc/94/12/68/374941268.db2.gz RODAGKSPEHOHPB-UHFFFAOYSA-N 1 2 293.411 1.640 40 30 CDEBLO C[C@@H]1CCCN(c2c(N)cc(C#N)n2Cc2[nH+]ccn2C)C1 ZINC000225865934 375220826 /nfs/dbraw/zinc/22/08/26/375220826.db2.gz WALUXSDKIUCCTD-GFCCVEGCSA-N 1 2 298.394 1.960 40 30 CDEBLO CNC(=O)ONC(=[NH2+])[C@@H](O)c1ccc(Cl)cc1 ZINC000255188001 345256928 /nfs/dbraw/zinc/25/69/28/345256928.db2.gz IFXIVMCMTOCQBA-QMMMGPOBSA-N 1 2 257.677 1.002 40 30 CDEBLO [NH3+]C1O[C@H](c2ccc(Br)cc2)C(=O)C1=O ZINC000103606116 390436767 /nfs/dbraw/zinc/43/67/67/390436767.db2.gz OOWDZHGDEHGPPP-SECBINFHSA-N 1 2 270.082 1.775 40 30 CDEBLO C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000036383650 361868154 /nfs/dbraw/zinc/86/81/54/361868154.db2.gz ACTAZYQDBWVAMB-AVGNSLFASA-N 1 2 287.363 1.994 40 30 CDEBLO OCCN(/N=C/c1ccc2ccccc2c1)C1=[NH+]CCN1 ZINC000001645669 355944385 /nfs/dbraw/zinc/94/43/85/355944385.db2.gz PQMPSYFXTCWHIA-XDHOZWIPSA-N 1 2 282.347 1.427 40 30 CDEBLO OCCN(/N=C\c1ccc2ccccc2c1)C1=[NH+]CCN1 ZINC000031862407 356771108 /nfs/dbraw/zinc/77/11/08/356771108.db2.gz PQMPSYFXTCWHIA-UNOMPAQXSA-N 1 2 282.347 1.427 40 30 CDEBLO O=C(C(=C1NCCN1)n1cc[nH+]c1)c1ccc(Cl)cc1 ZINC000000096975 358036660 /nfs/dbraw/zinc/03/66/60/358036660.db2.gz QFZOCNBBAQLPGI-UHFFFAOYSA-N 1 2 288.738 1.738 40 30 CDEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2COCC[NH2+]2)n1 ZINC000585289284 342258757 /nfs/dbraw/zinc/25/87/57/342258757.db2.gz HHFPSWYDXWETBT-AWEZNQCLSA-N 1 2 296.334 1.456 40 30 CDEBLO C[NH+](C)c1ccc(N2CC(=O)S/C2=N/C#N)cc1 ZINC000012414047 282291117 /nfs/dbraw/zinc/29/11/17/282291117.db2.gz LWJJPBBMFCGRGW-WYMLVPIESA-N 1 2 260.322 1.669 40 30 CDEBLO CCS(=O)(=O)C1(C#N)CC[NH+](Cc2ccccc2)CC1 ZINC000217927675 367259691 /nfs/dbraw/zinc/25/96/91/367259691.db2.gz BPWUKCVRFSUJFX-UHFFFAOYSA-N 1 2 292.404 1.979 40 30 CDEBLO CC[N@H+](Cc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000058339218 375733843 /nfs/dbraw/zinc/73/38/43/375733843.db2.gz YRVBYZIFBFGLCC-CQSZACIVSA-N 1 2 278.377 1.567 40 30 CDEBLO CC[N@@H+](Cc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000058339218 375733850 /nfs/dbraw/zinc/73/38/50/375733850.db2.gz YRVBYZIFBFGLCC-CQSZACIVSA-N 1 2 278.377 1.567 40 30 CDEBLO C=CCOCc1nnn2c1C[N@H+](Cc1ccccn1)CCC2 ZINC000096256054 390984396 /nfs/dbraw/zinc/98/43/96/390984396.db2.gz ZRCUFFASCYCHMC-UHFFFAOYSA-N 1 2 299.378 1.782 40 30 CDEBLO C=CCOCc1nnn2c1C[N@@H+](Cc1ccccn1)CCC2 ZINC000096256054 390984398 /nfs/dbraw/zinc/98/43/98/390984398.db2.gz ZRCUFFASCYCHMC-UHFFFAOYSA-N 1 2 299.378 1.782 40 30 CDEBLO COC(=O)C=C(C)[NH2+]Nc1ccc([N+](=O)[O-])cc1 ZINC000005479919 170103425 /nfs/dbraw/zinc/10/34/25/170103425.db2.gz NTLPGKNLELKALA-WQLSENKSSA-N 1 2 251.242 1.946 40 30 CDEBLO CC(C)(C#N)[NH+]1CCC(OC[C@H]2CCOC2)CC1 ZINC000162134484 342435538 /nfs/dbraw/zinc/43/55/38/342435538.db2.gz JCGDOFWQDSLUDC-LBPRGKRZSA-N 1 2 252.358 1.806 40 30 CDEBLO C#CC[NH+]1CCN(C(=O)OCc2ccccc2)CC1 ZINC000026898588 364812559 /nfs/dbraw/zinc/81/25/59/364812559.db2.gz ZNRCOCGVSCLGLN-UHFFFAOYSA-N 1 2 258.321 1.574 40 30 CDEBLO