smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1CNC(=O)[C@H]1C[NH2+]CC(=O)N1 ZINC000071762877 790353205 /nfs/dbraw/zinc/35/32/05/790353205.db2.gz UPJVRICYISGXCZ-SNVBAGLBSA-N 1 2 263.297 -0.601 50 0 CBAALO Cc1c[nH+]c(C)nc1N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000828870007 790898090 /nfs/dbraw/zinc/89/80/90/790898090.db2.gz JNBCVTBRBWCSKZ-RKDXNWHRSA-N 1 2 257.315 -0.337 50 0 CBAALO C=CC(=O)NC[C@@]1(CO)COCC2(CCC2)[N@H+]1C ZINC000585124465 884565907 /nfs/dbraw/zinc/56/59/07/884565907.db2.gz DWSDNSKGDLOSBZ-CYBMUJFWSA-N 1 2 254.330 -0.096 50 0 CBAALO C=CC(=O)NC[C@@]1(CO)COCC2(CCC2)[N@@H+]1C ZINC000585124465 884565913 /nfs/dbraw/zinc/56/59/13/884565913.db2.gz DWSDNSKGDLOSBZ-CYBMUJFWSA-N 1 2 254.330 -0.096 50 0 CBAALO Cc1nncn1CCN1CCC[N@@H+](CC(=O)N(C)C)CC1 ZINC001506416946 921578070 /nfs/dbraw/zinc/57/80/70/921578070.db2.gz NLAMDHVOFFHKEW-UHFFFAOYSA-N 1 2 294.403 -0.318 50 0 CBAALO Cc1nncn1CCN1CCC[N@H+](CC(=O)N(C)C)CC1 ZINC001506416946 921578081 /nfs/dbraw/zinc/57/80/81/921578081.db2.gz NLAMDHVOFFHKEW-UHFFFAOYSA-N 1 2 294.403 -0.318 50 0 CBAALO CCN(CC[NH+]1CCOCC1)c1cc2nncn2c(N)n1 ZINC001529101114 922876902 /nfs/dbraw/zinc/87/69/02/922876902.db2.gz ALIQEPBIVMKWIA-UHFFFAOYSA-N 1 2 291.359 -0.135 50 0 CBAALO O=c1[nH]ccn1CC[NH+]1CCN(c2ncccn2)CC1 ZINC000299787561 136696655 /nfs/dbraw/zinc/69/66/55/136696655.db2.gz PDHGNTSXNJZTCO-UHFFFAOYSA-N 1 2 274.328 -0.211 50 0 CBAALO CCC(NN1CC[NH+](C)CC1)=C1C(=O)NC(=O)NC1=O ZINC000001278701 351302443 /nfs/dbraw/zinc/30/24/43/351302443.db2.gz DGSVTXSYFBPGKR-UHFFFAOYSA-N 1 2 281.316 -0.187 50 0 CBAALO C[N@H+](CC(=O)NC(C)(C)C)CC(=O)N1CCOCC1 ZINC000012980036 351334890 /nfs/dbraw/zinc/33/48/90/351334890.db2.gz IGXBACLOEPFEAW-UHFFFAOYSA-N 1 2 271.361 -0.308 50 0 CBAALO C[N@@H+](CC(=O)NC(C)(C)C)CC(=O)N1CCOCC1 ZINC000012980036 351334895 /nfs/dbraw/zinc/33/48/95/351334895.db2.gz IGXBACLOEPFEAW-UHFFFAOYSA-N 1 2 271.361 -0.308 50 0 CBAALO O=C(C[NH+]1CCN(c2ncccn2)CC1)N1CCC1 ZINC000032809764 351381840 /nfs/dbraw/zinc/38/18/40/351381840.db2.gz YSTFHLAHFRMLQB-UHFFFAOYSA-N 1 2 261.329 -0.169 50 0 CBAALO O=C1NC2(CCCC2)C(=O)N1C[C@H](O)C[NH+]1CCOCC1 ZINC000024094706 351360821 /nfs/dbraw/zinc/36/08/21/351360821.db2.gz HZKUICBXGVKRPH-LLVKDONJSA-N 1 2 297.355 -0.456 50 0 CBAALO C[C@H](Cn1cc[nH+]c1)NC(=O)C1=NN(C)C(=O)CC1 ZINC000042513736 351433793 /nfs/dbraw/zinc/43/37/93/351433793.db2.gz OPEPNSVXOXSTAJ-SECBINFHSA-N 1 2 263.301 -0.004 50 0 CBAALO CCOC(=O)C[N@@H+]1CCc2nc(N(C)C)[nH]c(=O)c2CC1 ZINC000065422542 351590150 /nfs/dbraw/zinc/59/01/50/351590150.db2.gz SKCOXTROSIYSIZ-UHFFFAOYSA-N 1 2 294.355 -0.200 50 0 CBAALO CCOC(=O)C[N@H+]1CCc2nc(N(C)C)[nH]c(=O)c2CC1 ZINC000065422542 351590153 /nfs/dbraw/zinc/59/01/53/351590153.db2.gz SKCOXTROSIYSIZ-UHFFFAOYSA-N 1 2 294.355 -0.200 50 0 CBAALO Cc1ccc(CN2CC[N@@H+](C(CO)CO)CC2=O)cc1 ZINC000065508815 351591969 /nfs/dbraw/zinc/59/19/69/351591969.db2.gz UBACANAUCGKOCQ-UHFFFAOYSA-N 1 2 278.352 -0.008 50 0 CBAALO Cc1ccc(CN2CC[N@H+](C(CO)CO)CC2=O)cc1 ZINC000065508815 351591974 /nfs/dbraw/zinc/59/19/74/351591974.db2.gz UBACANAUCGKOCQ-UHFFFAOYSA-N 1 2 278.352 -0.008 50 0 CBAALO O=C(CN1C(=O)CNC1=O)Nc1c[nH+]c2n1CCCC2 ZINC000067743234 351610797 /nfs/dbraw/zinc/61/07/97/351610797.db2.gz UGMBSMKONRGEPV-UHFFFAOYSA-N 1 2 277.284 -0.290 50 0 CBAALO COc1c(C[NH2+]CC(=O)N2CCN(C)CC2)c(C)nn1C ZINC000069442881 351627843 /nfs/dbraw/zinc/62/78/43/351627843.db2.gz KZTDXOFORWMNRC-UHFFFAOYSA-N 1 2 295.387 -0.399 50 0 CBAALO NC(=O)[C@@H]1CCCN1c1cc(N2CCOCC2)[nH+]cn1 ZINC000069655757 351631848 /nfs/dbraw/zinc/63/18/48/351631848.db2.gz YCWHBHDDLHQWKX-JTQLQIEISA-N 1 2 277.328 -0.233 50 0 CBAALO NC(=O)[C@@H]1CCCN1c1cc(N2CCOCC2)nc[nH+]1 ZINC000069655757 351631849 /nfs/dbraw/zinc/63/18/49/351631849.db2.gz YCWHBHDDLHQWKX-JTQLQIEISA-N 1 2 277.328 -0.233 50 0 CBAALO NC(=O)[C@H]1CCCN1c1cc(N2CCOCC2)[nH+]cn1 ZINC000069655755 351632232 /nfs/dbraw/zinc/63/22/32/351632232.db2.gz YCWHBHDDLHQWKX-SNVBAGLBSA-N 1 2 277.328 -0.233 50 0 CBAALO NC(=O)[C@H]1CCCN1c1cc(N2CCOCC2)nc[nH+]1 ZINC000069655755 351632235 /nfs/dbraw/zinc/63/22/35/351632235.db2.gz YCWHBHDDLHQWKX-SNVBAGLBSA-N 1 2 277.328 -0.233 50 0 CBAALO CN(C)c1[nH+]cccc1N(C)C(=O)Cn1cnnn1 ZINC000079725786 351694355 /nfs/dbraw/zinc/69/43/55/351694355.db2.gz ORVQIPNQGMILAQ-UHFFFAOYSA-N 1 2 261.289 -0.203 50 0 CBAALO Cn1c(N)c(C(=O)C[NH+]2CCCCC2)c(=O)[nH]c1=O ZINC000075283555 351666346 /nfs/dbraw/zinc/66/63/46/351666346.db2.gz MHXYIGTXDVTWRG-UHFFFAOYSA-N 1 2 266.301 -0.676 50 0 CBAALO C[C@H](O)C[NH+]1CCN(C(=O)c2ccc(C(N)=O)s2)CC1 ZINC000075602992 351668540 /nfs/dbraw/zinc/66/85/40/351668540.db2.gz GVMJVHUHUYXCIQ-VIFPVBQESA-N 1 2 297.380 -0.014 50 0 CBAALO C[C@@H](CNC(=O)NCc1cc[nH]n1)[NH+]1CCOCC1 ZINC000089901076 351735432 /nfs/dbraw/zinc/73/54/32/351735432.db2.gz QJDUGVDNRDPYMP-JTQLQIEISA-N 1 2 267.333 -0.070 50 0 CBAALO CCNC(=O)CN1CCN(C(=O)Cn2cc[nH+]c2)CC1 ZINC000082156213 351711640 /nfs/dbraw/zinc/71/16/40/351711640.db2.gz KKNLSEHTHQGKBF-UHFFFAOYSA-N 1 2 279.344 -0.837 50 0 CBAALO O=C(CN1CCCC1=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000097197407 351776702 /nfs/dbraw/zinc/77/67/02/351776702.db2.gz NOILDACCCXWTDQ-SNVBAGLBSA-N 1 2 262.313 -0.064 50 0 CBAALO CCCc1cc(C(=O)NCCC[N@@H+]2CCNC(=O)C2)[nH]n1 ZINC000097301278 351777744 /nfs/dbraw/zinc/77/77/44/351777744.db2.gz PENQMOTVUPLWQV-UHFFFAOYSA-N 1 2 293.371 -0.086 50 0 CBAALO CCCc1cc(C(=O)NCCC[N@H+]2CCNC(=O)C2)[nH]n1 ZINC000097301278 351777747 /nfs/dbraw/zinc/77/77/47/351777747.db2.gz PENQMOTVUPLWQV-UHFFFAOYSA-N 1 2 293.371 -0.086 50 0 CBAALO CC[N@@H+]1CCC[C@](C)(C(=O)NCCc2n[nH]c(=O)[nH]2)C1 ZINC000095372131 351770179 /nfs/dbraw/zinc/77/01/79/351770179.db2.gz SZMVPOSAPYUOOA-ZDUSSCGKSA-N 1 2 281.360 -0.121 50 0 CBAALO CC[N@H+]1CCC[C@](C)(C(=O)NCCc2n[nH]c(=O)[nH]2)C1 ZINC000095372131 351770181 /nfs/dbraw/zinc/77/01/81/351770181.db2.gz SZMVPOSAPYUOOA-ZDUSSCGKSA-N 1 2 281.360 -0.121 50 0 CBAALO NC(=O)[C@@H]1C[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CCO1 ZINC000216155359 352231781 /nfs/dbraw/zinc/23/17/81/352231781.db2.gz GJTVDFZUGIFLQS-NSHDSACASA-N 1 2 288.311 -0.447 50 0 CBAALO NC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCSCC1 ZINC000239611710 352315461 /nfs/dbraw/zinc/31/54/61/352315461.db2.gz FBGZAYDTROTJDR-VIFPVBQESA-N 1 2 283.353 -0.029 50 0 CBAALO CCc1cc(NC(=O)CN2CC[NH2+]CC2=O)n(C)n1 ZINC000237129793 352299639 /nfs/dbraw/zinc/29/96/39/352299639.db2.gz PTPYSMNYQYZPAA-UHFFFAOYSA-N 1 2 265.317 -0.647 50 0 CBAALO C[C@H](O)C1CCN(C(=O)CN2CC[NH2+]CC2=O)CC1 ZINC000237543223 352307295 /nfs/dbraw/zinc/30/72/95/352307295.db2.gz AQWMOGAAERUPEP-JTQLQIEISA-N 1 2 269.345 -0.962 50 0 CBAALO Cc1nn(C)cc1[C@H](C)NC(=O)CN1CC[NH2+]CC1=O ZINC000237628102 352308413 /nfs/dbraw/zinc/30/84/13/352308413.db2.gz XSSQDOUSJWOHGT-VIFPVBQESA-N 1 2 279.344 -0.662 50 0 CBAALO O=C(CN1CC[NH2+]CC1=O)NCc1ccccc1CO ZINC000237978941 352312321 /nfs/dbraw/zinc/31/23/21/352312321.db2.gz YEFCRNGGKPPWCK-UHFFFAOYSA-N 1 2 277.324 -0.773 50 0 CBAALO C[C@@H](C(=O)N1CCC[C@@H](C(N)=O)C1)[N@@H+]1CCN(C)C[C@H]1C ZINC000252512684 352378376 /nfs/dbraw/zinc/37/83/76/352378376.db2.gz UQBHQIYZYPOEQY-FRRDWIJNSA-N 1 2 296.415 -0.265 50 0 CBAALO C[C@@H](C(=O)N1CCC[C@@H](C(N)=O)C1)[N@H+]1CCN(C)C[C@H]1C ZINC000252512684 352378378 /nfs/dbraw/zinc/37/83/78/352378378.db2.gz UQBHQIYZYPOEQY-FRRDWIJNSA-N 1 2 296.415 -0.265 50 0 CBAALO C[C@H](C(=O)N1CCC[C@@H](C(N)=O)C1)[N@@H+]1CCN(C)C[C@H]1C ZINC000252512685 352378510 /nfs/dbraw/zinc/37/85/10/352378510.db2.gz UQBHQIYZYPOEQY-JHJVBQTASA-N 1 2 296.415 -0.265 50 0 CBAALO C[C@H](C(=O)N1CCC[C@@H](C(N)=O)C1)[N@H+]1CCN(C)C[C@H]1C ZINC000252512685 352378513 /nfs/dbraw/zinc/37/85/13/352378513.db2.gz UQBHQIYZYPOEQY-JHJVBQTASA-N 1 2 296.415 -0.265 50 0 CBAALO COC(=O)[C@@H](F)C[N@@H+]1CC[C@@H](S(=O)(=O)NC(C)C)C1 ZINC000253393324 352382583 /nfs/dbraw/zinc/38/25/83/352382583.db2.gz SVGSPVFBVQOLFE-ZJUUUORDSA-N 1 2 296.364 -0.100 50 0 CBAALO COC(=O)[C@@H](F)C[N@H+]1CC[C@@H](S(=O)(=O)NC(C)C)C1 ZINC000253393324 352382585 /nfs/dbraw/zinc/38/25/85/352382585.db2.gz SVGSPVFBVQOLFE-ZJUUUORDSA-N 1 2 296.364 -0.100 50 0 CBAALO CC(C)=CCNC(=O)N1CCO[C@H](C[N@@H+](C)CC(N)=O)C1 ZINC000276644104 352559219 /nfs/dbraw/zinc/55/92/19/352559219.db2.gz SUFVPSLHJXHLJP-GFCCVEGCSA-N 1 2 298.387 -0.220 50 0 CBAALO CC(C)=CCNC(=O)N1CCO[C@H](C[N@H+](C)CC(N)=O)C1 ZINC000276644104 352559222 /nfs/dbraw/zinc/55/92/22/352559222.db2.gz SUFVPSLHJXHLJP-GFCCVEGCSA-N 1 2 298.387 -0.220 50 0 CBAALO Cc1ccn2c(nnc2C(=O)NC[C@H]2C[N@H+](C)CCO2)n1 ZINC000426359608 354242312 /nfs/dbraw/zinc/24/23/12/354242312.db2.gz JIGFLMWJHITUQI-JTQLQIEISA-N 1 2 290.327 -0.507 50 0 CBAALO Cc1ccn2c(nnc2C(=O)NC[C@H]2C[N@@H+](C)CCO2)n1 ZINC000426359608 354242314 /nfs/dbraw/zinc/24/23/14/354242314.db2.gz JIGFLMWJHITUQI-JTQLQIEISA-N 1 2 290.327 -0.507 50 0 CBAALO COCC[NH+]1CCN(C(=O)c2cnc(OC)nc2)CC1 ZINC000426500032 354243295 /nfs/dbraw/zinc/24/32/95/354243295.db2.gz COLSYZATKIZFAX-UHFFFAOYSA-N 1 2 280.328 -0.111 50 0 CBAALO C[N@@H+]1CCO[C@H](CNc2cc(C(N)=O)ccn2)C1 ZINC000584887229 355041459 /nfs/dbraw/zinc/04/14/59/355041459.db2.gz IESCTNGWAAYUNA-SNVBAGLBSA-N 1 2 250.302 -0.077 50 0 CBAALO C[N@H+]1CCO[C@H](CNc2cc(C(N)=O)ccn2)C1 ZINC000584887229 355041462 /nfs/dbraw/zinc/04/14/62/355041462.db2.gz IESCTNGWAAYUNA-SNVBAGLBSA-N 1 2 250.302 -0.077 50 0 CBAALO C[N@@H+]1CCO[C@@H](CNc2cc(C(N)=O)ccn2)C1 ZINC000584887228 355041955 /nfs/dbraw/zinc/04/19/55/355041955.db2.gz IESCTNGWAAYUNA-JTQLQIEISA-N 1 2 250.302 -0.077 50 0 CBAALO C[N@H+]1CCO[C@@H](CNc2cc(C(N)=O)ccn2)C1 ZINC000584887228 355041959 /nfs/dbraw/zinc/04/19/59/355041959.db2.gz IESCTNGWAAYUNA-JTQLQIEISA-N 1 2 250.302 -0.077 50 0 CBAALO Cc1nonc1C[NH2+][C@H](C)CNS(=O)(=O)C1CC1 ZINC000584888521 355042969 /nfs/dbraw/zinc/04/29/69/355042969.db2.gz OCOOHSTZNRIUAY-SSDOTTSWSA-N 1 2 274.346 -0.062 50 0 CBAALO COCCn1cc[nH+]c1CN1CCO[C@H](C(=O)N(C)C)C1 ZINC000584893111 355044133 /nfs/dbraw/zinc/04/41/33/355044133.db2.gz VEZOMCRUVUMCCJ-LBPRGKRZSA-N 1 2 296.371 -0.182 50 0 CBAALO CCn1c[nH+]cc1CN1CCN(C(=O)c2nc[nH]n2)CC1 ZINC000216437694 189704233 /nfs/dbraw/zinc/70/42/33/189704233.db2.gz KJHCREPDLPVOEV-UHFFFAOYSA-N 1 2 289.343 -0.021 50 0 CBAALO C[C@H](CS(C)(=O)=O)NC(=O)N1CCC[N@H+](C)CC1 ZINC000331867326 204246336 /nfs/dbraw/zinc/24/63/36/204246336.db2.gz AYTZHFZOBPOFSV-SNVBAGLBSA-N 1 2 277.390 -0.233 50 0 CBAALO C[C@H](CS(C)(=O)=O)NC(=O)N1CCC[N@@H+](C)CC1 ZINC000331867326 204246337 /nfs/dbraw/zinc/24/63/37/204246337.db2.gz AYTZHFZOBPOFSV-SNVBAGLBSA-N 1 2 277.390 -0.233 50 0 CBAALO CC1(C)C(=O)NC(=O)N1CC(=O)NCCCc1[nH]cc[nH+]1 ZINC000223155388 372874160 /nfs/dbraw/zinc/87/41/60/372874160.db2.gz DUOOMMVUTPBHQS-UHFFFAOYSA-N 1 2 293.327 -0.211 50 0 CBAALO CCCn1cc[nH+]c1CNC(=O)CN1CC(=O)NC1=O ZINC000223048764 372874772 /nfs/dbraw/zinc/87/47/72/372874772.db2.gz JNEHUGWYDBYHOX-UHFFFAOYSA-N 1 2 279.300 -0.539 50 0 CBAALO Cc1nn(C)cc1[C@@H](C)NC(=O)CN1CC[NH2+]CC1=O ZINC000237597464 256850350 /nfs/dbraw/zinc/85/03/50/256850350.db2.gz XSSQDOUSJWOHGT-SECBINFHSA-N 1 2 279.344 -0.662 50 0 CBAALO 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COc1cc(N2CCO[C@@H](C(=O)N(C)C)C2)nc(N)[nH+]1 ZINC001506401800 921576029 /nfs/dbraw/zinc/57/60/29/921576029.db2.gz LWEYKQRRWYFXSC-MRVPVSSYSA-N 1 2 281.316 -0.639 50 0 CBAALO CN(CC[NH+]1CCCC1)C(=O)C(=O)Nc1cnn(C)c1 ZINC000124359634 187134506 /nfs/dbraw/zinc/13/45/06/187134506.db2.gz HDVBKROYXGJOTK-UHFFFAOYSA-N 1 2 279.344 -0.087 50 0 CBAALO O=C(Cc1ccccn1)N1C[C@H](O)[C@@H]([NH+]2CCOCC2)C1 ZINC000223863037 230399050 /nfs/dbraw/zinc/39/90/50/230399050.db2.gz QUPIOZRMOIEDQD-KBPBESRZSA-N 1 2 291.351 -0.472 50 0 CBAALO CSCC[NH+]1CCN(C(=O)c2cn[nH]n2)CC1 ZINC000096132660 185105042 /nfs/dbraw/zinc/10/50/42/185105042.db2.gz DHJBLAAMKQFRKI-UHFFFAOYSA-N 1 2 255.347 -0.075 50 0 CBAALO CN(c1nc[nH+]c2c1NC(=O)CN2)[C@@H]1CCS(=O)(=O)C1 ZINC000041121573 282602921 /nfs/dbraw/zinc/60/29/21/282602921.db2.gz AXBOHKIXTOYUCY-SSDOTTSWSA-N 1 2 297.340 -0.536 50 0 CBAALO CC[N@@H+]1CCNC(=O)[C@H]1Cc1nc(-c2cccnn2)no1 ZINC000091604304 180202922 /nfs/dbraw/zinc/20/29/22/180202922.db2.gz HVANMPBRMIYJTC-SNVBAGLBSA-N 1 2 288.311 -0.111 50 0 CBAALO CC[N@H+]1CCNC(=O)[C@H]1Cc1nc(-c2cccnn2)no1 ZINC000091604304 180202924 /nfs/dbraw/zinc/20/29/24/180202924.db2.gz HVANMPBRMIYJTC-SNVBAGLBSA-N 1 2 288.311 -0.111 50 0 CBAALO CC(=O)N1CCN(c2cc(N)nc[nH+]2)C[C@@H](O)C1 ZINC000091986257 180298239 /nfs/dbraw/zinc/29/82/39/180298239.db2.gz USXXTRWIFHBKAR-VIFPVBQESA-N 1 2 251.290 -0.912 50 0 CBAALO Cc1nnc([C@@H]2C[N@H+](C[C@@H](O)Cn3cccn3)CCO2)[nH]1 ZINC000107503757 186176724 /nfs/dbraw/zinc/17/67/24/186176724.db2.gz UYQVYHJAMBKRDA-NEPJUHHUSA-N 1 2 292.343 -0.256 50 0 CBAALO Cc1nnc([C@@H]2C[N@@H+](C[C@@H](O)Cn3cccn3)CCO2)[nH]1 ZINC000107503757 186176726 /nfs/dbraw/zinc/17/67/26/186176726.db2.gz UYQVYHJAMBKRDA-NEPJUHHUSA-N 1 2 292.343 -0.256 50 0 CBAALO Cn1ncc2c1nc(N1CCOCC1)[nH+]c2NCCO ZINC000007449698 351325291 /nfs/dbraw/zinc/32/52/91/351325291.db2.gz PYQBLOCHNWIRTQ-UHFFFAOYSA-N 1 2 278.316 -0.396 50 0 CBAALO CC(C)[N@H+](CC(N)=O)CC(=O)Nc1ccc(C(N)=O)cc1 ZINC000010278417 351328221 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ZINC000033015113 351383651 /nfs/dbraw/zinc/38/36/51/351383651.db2.gz NWZMAVRRMYEBPU-NSHDSACASA-N 1 2 280.324 -0.133 50 0 CBAALO COc1ccc(OC[C@@H](O)C[N@H+]2CCNC(=O)C2)cc1 ZINC000033015113 351383656 /nfs/dbraw/zinc/38/36/56/351383656.db2.gz NWZMAVRRMYEBPU-NSHDSACASA-N 1 2 280.324 -0.133 50 0 CBAALO CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000034018109 351383768 /nfs/dbraw/zinc/38/37/68/351383768.db2.gz IDXZDKMBEXLFMB-HGNGGELXSA-N 1 2 268.317 -0.105 50 0 endogenous,in-vitro CBAALO Cn1c(C[NH+](C)C)c(Br)c(=O)n(C)c1=O ZINC000036357990 351391201 /nfs/dbraw/zinc/39/12/01/351391201.db2.gz GNBNHHNQZCNNEW-UHFFFAOYSA-N 1 2 276.134 -0.092 50 0 CBAALO O=C1c2ccccc2C(=O)N1C[C@@H](O)C[NH+]1CCOCC1 ZINC000019805082 351351586 /nfs/dbraw/zinc/35/15/86/351351586.db2.gz KRPPDJHRNRJDAE-NSHDSACASA-N 1 2 290.319 -0.024 50 0 CBAALO C([C@H]1CO[C@@H](C[NH+]2CCOCC2)CO1)N1CCOCC1 ZINC000019799447 351352111 /nfs/dbraw/zinc/35/21/11/351352111.db2.gz WLCAKOIADARDFN-KBPBESRZSA-N 1 2 286.372 -0.565 50 0 CBAALO O=C1NC2(CCCC2)C(=O)N1C[C@@H](O)C[NH+]1CCOCC1 ZINC000024094704 351361057 /nfs/dbraw/zinc/36/10/57/351361057.db2.gz HZKUICBXGVKRPH-NSHDSACASA-N 1 2 297.355 -0.456 50 0 CBAALO C[C@H]1C[NH+](Cc2cc(=O)n(C)c(=O)n2C)C[C@H](C)O1 ZINC000024601279 351362041 /nfs/dbraw/zinc/36/20/41/351362041.db2.gz KXADIMMJLPTCLL-UWVGGRQHSA-N 1 2 267.329 -0.307 50 0 CBAALO O=C(NCCn1cc[nH+]c1)N[C@H]1CCS(=O)(=O)C1 ZINC000042872792 351439298 /nfs/dbraw/zinc/43/92/98/351439298.db2.gz YZDMEKPBOURSND-VIFPVBQESA-N 1 2 272.330 -0.631 50 0 CBAALO O=C(NCCNc1cccc[nH+]1)N[C@@H]1CCS(=O)(=O)C1 ZINC000047500480 351460613 /nfs/dbraw/zinc/46/06/13/351460613.db2.gz NHRWMIYBIDEAAA-SNVBAGLBSA-N 1 2 298.368 -0.020 50 0 CBAALO COc1nc(OC)nc(N2CC[NH+](CCO)CC2)n1 ZINC000038518574 351412926 /nfs/dbraw/zinc/41/29/26/351412926.db2.gz YOBKGNUAFDJHDH-UHFFFAOYSA-N 1 2 269.305 -0.997 50 0 CBAALO COc1ccnc(N2CC[NH+]([C@@H](C)C(N)=O)CC2)n1 ZINC000049000581 351483444 /nfs/dbraw/zinc/48/34/44/351483444.db2.gz MUDZSGONXXLTDM-VIFPVBQESA-N 1 2 265.317 -0.519 50 0 CBAALO C[N@@H+]1CCN2CCN(C(=O)CCc3cc(=O)[nH]o3)C[C@@H]2C1 ZINC000065375445 351588910 /nfs/dbraw/zinc/58/89/10/351588910.db2.gz OVZRTBCVYINAAC-NSHDSACASA-N 1 2 294.355 -0.229 50 0 CBAALO C[N@H+]1CCN2CCN(C(=O)CCc3cc(=O)[nH]o3)C[C@@H]2C1 ZINC000065375445 351588914 /nfs/dbraw/zinc/58/89/14/351588914.db2.gz OVZRTBCVYINAAC-NSHDSACASA-N 1 2 294.355 -0.229 50 0 CBAALO Cc1ccc(O)c(C[N@@H+]2CCN3C(=O)CNC(=O)[C@H]3C2)n1 ZINC000065424343 351590477 /nfs/dbraw/zinc/59/04/77/351590477.db2.gz JPMXMJYSLIFANN-LLVKDONJSA-N 1 2 290.323 -0.762 50 0 CBAALO Cc1ccc(O)c(C[N@H+]2CCN3C(=O)CNC(=O)[C@H]3C2)n1 ZINC000065424343 351590479 /nfs/dbraw/zinc/59/04/79/351590479.db2.gz JPMXMJYSLIFANN-LLVKDONJSA-N 1 2 290.323 -0.762 50 0 CBAALO COCCNC(=O)CN(C)c1ncnc2c1C[N@H+](C)CC2 ZINC000065476939 351591629 /nfs/dbraw/zinc/59/16/29/351591629.db2.gz JJDQPAFEAFQCFS-UHFFFAOYSA-N 1 2 293.371 -0.337 50 0 CBAALO COCCNC(=O)CN(C)c1ncnc2c1C[N@@H+](C)CC2 ZINC000065476939 351591633 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CCN(CC[NH+]1CCOCC1)C(=O)c1cn[nH]n1 ZINC000097619485 351778663 /nfs/dbraw/zinc/77/86/63/351778663.db2.gz IRVRDXUEKIDKGR-UHFFFAOYSA-N 1 2 253.306 -0.401 50 0 CBAALO CO[C@H]1CCCN(C(=O)CN2CC[NH2+]CC2=O)C1 ZINC000151896542 351937980 /nfs/dbraw/zinc/93/79/80/351937980.db2.gz FCMPBDBRFGNUEK-JTQLQIEISA-N 1 2 255.318 -0.944 50 0 CBAALO O=C(NC[C@H](O)C[NH+]1CCOCC1)[C@H]1C[C@@H]1C1CC1 ZINC000133006843 351895965 /nfs/dbraw/zinc/89/59/65/351895965.db2.gz QBXBEBOWJBMYBY-XQQFMLRXSA-N 1 2 268.357 -0.158 50 0 CBAALO COC(=O)CN1CC[NH+](C[C@H](O)C(F)(F)F)CC1 ZINC000195579063 352228019 /nfs/dbraw/zinc/22/80/19/352228019.db2.gz OOKLDMUZOBEKKA-QMMMGPOBSA-N 1 2 270.251 -0.300 50 0 CBAALO C[N@@H+]1CCN(C(=O)c2ccc(CO)cc2)C[C@H]1CO ZINC000215237601 352230638 /nfs/dbraw/zinc/23/06/38/352230638.db2.gz TYONTKYUMYNNPR-ZDUSSCGKSA-N 1 2 264.325 -0.073 50 0 CBAALO C[N@H+]1CCN(C(=O)c2ccc(CO)cc2)C[C@H]1CO ZINC000215237601 352230642 /nfs/dbraw/zinc/23/06/42/352230642.db2.gz TYONTKYUMYNNPR-ZDUSSCGKSA-N 1 2 264.325 -0.073 50 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Cc1[nH]c2c([nH+]1)CCN(C(=O)CN1CCOCC1)C2 ZINC000584886615 355041502 /nfs/dbraw/zinc/04/15/02/355041502.db2.gz ISOBCUMLHIXHPQ-UHFFFAOYSA-N 1 2 264.329 -0.065 50 0 CBAALO Cc1[nH]c2c([nH+]1)CN(C(=O)CN1CCOCC1)CC2 ZINC000584886615 355041506 /nfs/dbraw/zinc/04/15/06/355041506.db2.gz ISOBCUMLHIXHPQ-UHFFFAOYSA-N 1 2 264.329 -0.065 50 0 CBAALO O=C(Cn1cnnn1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000584890978 355042501 /nfs/dbraw/zinc/04/25/01/355042501.db2.gz IGOOVMQICWBMBT-UHFFFAOYSA-N 1 2 275.316 -0.192 50 0 CBAALO CC1=C(C(N)=O)[C@H](c2ccnn2C)N2NC=NC2=[NH+]1 ZINC000013960863 372755807 /nfs/dbraw/zinc/75/58/07/372755807.db2.gz DHJMJADROLEVOO-VIFPVBQESA-N 1 2 259.273 -0.561 50 0 CBAALO CC1=C(C(N)=O)[C@H](c2ccnn2C)N2NC=[NH+]C2=N1 ZINC000013960863 372755815 /nfs/dbraw/zinc/75/58/15/372755815.db2.gz DHJMJADROLEVOO-VIFPVBQESA-N 1 2 259.273 -0.561 50 0 CBAALO CNC(=O)CN(C)c1cc(N2CCC[C@H]2CO)nc[nH+]1 ZINC000106905818 372785265 /nfs/dbraw/zinc/78/52/65/372785265.db2.gz DZASZLGAGFOESD-JTQLQIEISA-N 1 2 279.344 -0.380 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/nfs/dbraw/zinc/60/55/03/544605503.db2.gz GFYKHDCDPHJREN-UHFFFAOYSA-N 1 2 290.327 0.140 50 0 CBAALO CN(C)C(=O)[C@H]1C[N@H+](CC(=O)N2CCCC2)CCO1 ZINC000670456620 544793683 /nfs/dbraw/zinc/79/36/83/544793683.db2.gz BWOKRYWKVMPHAQ-LLVKDONJSA-N 1 2 269.345 -0.602 50 0 CBAALO CN(C)C(=O)[C@H]1C[N@@H+](CC(=O)N2CCCC2)CCO1 ZINC000670456620 544793685 /nfs/dbraw/zinc/79/36/85/544793685.db2.gz BWOKRYWKVMPHAQ-LLVKDONJSA-N 1 2 269.345 -0.602 50 0 CBAALO O=C(C[N@@H+]1C[C@@H]2CC[C@H]1C2)NCc1n[nH]c(=O)[nH]1 ZINC000670473302 544794930 /nfs/dbraw/zinc/79/49/30/544794930.db2.gz OGUKBSUFMAFQHM-SFYZADRCSA-N 1 2 251.290 -0.389 50 0 CBAALO O=C(C[N@H+]1C[C@@H]2CC[C@H]1C2)NCc1n[nH]c(=O)[nH]1 ZINC000670473302 544794936 /nfs/dbraw/zinc/79/49/36/544794936.db2.gz OGUKBSUFMAFQHM-SFYZADRCSA-N 1 2 251.290 -0.389 50 0 CBAALO C[N@H+]1[C@@H]2CC[C@H]1CCN(C(=O)Cc1n[nH]c(=O)[nH]1)C2 ZINC000067722988 290317309 /nfs/dbraw/zinc/31/73/09/290317309.db2.gz JUUUVQWHWMCYQH-DTWKUNHWSA-N 1 2 265.317 -0.664 50 0 CBAALO C[N@@H+]1[C@@H]2CC[C@H]1CCN(C(=O)Cc1n[nH]c(=O)[nH]1)C2 ZINC000067722988 290317311 /nfs/dbraw/zinc/31/73/11/290317311.db2.gz JUUUVQWHWMCYQH-DTWKUNHWSA-N 1 2 265.317 -0.664 50 0 CBAALO O=C(C1CCC1)N1CC[NH2+][C@@H]2CS(=O)(=O)C[C@H]21 ZINC000247831175 303554705 /nfs/dbraw/zinc/55/47/05/303554705.db2.gz KZWGDSNZVVNVFL-NXEZZACHSA-N 1 2 258.343 -0.616 50 0 CBAALO CC(C)[C@H](NC(=O)CNS(C)(=O)=O)c1[nH+]ccn1C ZINC000534578216 328310792 /nfs/dbraw/zinc/31/07/92/328310792.db2.gz ORXSUZJECDMSCO-JTQLQIEISA-N 1 2 288.373 -0.217 50 0 CBAALO CO[C@H]1C[N@H+](C)C[C@@H]1NS(=O)(=O)c1cn[nH]c1 ZINC000534666910 328345689 /nfs/dbraw/zinc/34/56/89/328345689.db2.gz IRRNYQJKXZLDEC-IUCAKERBSA-N 1 2 260.319 -0.983 50 0 CBAALO CO[C@H]1C[N@@H+](C)C[C@@H]1NS(=O)(=O)c1cn[nH]c1 ZINC000534666910 328345690 /nfs/dbraw/zinc/34/56/90/328345690.db2.gz IRRNYQJKXZLDEC-IUCAKERBSA-N 1 2 260.319 -0.983 50 0 CBAALO CCCn1cc[nH+]c1CNC(=O)[C@H]1CCC(=O)NC(=O)N1 ZINC000534667043 328345767 /nfs/dbraw/zinc/34/57/67/328345767.db2.gz UCIJSSFZSXDGTG-SECBINFHSA-N 1 2 293.327 -0.103 50 0 CBAALO C[C@@H](C(=O)NCCS(=O)(=O)N(C)C)n1cc[nH+]c1 ZINC000426370858 656168114 /nfs/dbraw/zinc/16/81/14/656168114.db2.gz WPFWEGYOKZMZPA-VIFPVBQESA-N 1 2 274.346 -0.548 50 0 CBAALO COc1c[nH]c(C[N@@H+]2CCOC[C@@H](O)C2)cc1=O ZINC000077438610 790362697 /nfs/dbraw/zinc/36/26/97/790362697.db2.gz XJUMDOWLVAMWBJ-JTQLQIEISA-N 1 2 254.286 -0.423 50 0 CBAALO COc1c[nH]c(C[N@H+]2CCOC[C@@H](O)C2)cc1=O ZINC000077438610 790362714 /nfs/dbraw/zinc/36/27/14/790362714.db2.gz XJUMDOWLVAMWBJ-JTQLQIEISA-N 1 2 254.286 -0.423 50 0 CBAALO Nc1nnc(CNC(=O)C[N@@H+]2CCC[C@H](O)C2)s1 ZINC000828627416 790880004 /nfs/dbraw/zinc/88/00/04/790880004.db2.gz RIYNGXJMCQYEGM-ZETCQYMHSA-N 1 2 271.346 -0.807 50 0 CBAALO Nc1nnc(CNC(=O)C[N@H+]2CCC[C@H](O)C2)s1 ZINC000828627416 790880008 /nfs/dbraw/zinc/88/00/08/790880008.db2.gz RIYNGXJMCQYEGM-ZETCQYMHSA-N 1 2 271.346 -0.807 50 0 CBAALO C[C@H](CNC(=O)/C=C/c1cnc(N)nc1)[NH+]1CCOCC1 ZINC001506423621 921578491 /nfs/dbraw/zinc/57/84/91/921578491.db2.gz JKUCURUKKFAABY-KXMPLOMGSA-N 1 2 291.355 -0.091 50 0 CBAALO CN(CCC(=O)N1CCc2[nH]c[nH+]c2C1)S(C)(=O)=O ZINC000096133257 185104576 /nfs/dbraw/zinc/10/45/76/185104576.db2.gz QIFYMDAEEGUCCL-UHFFFAOYSA-N 1 2 286.357 -0.424 50 0 CBAALO CN(CCC(=O)N1CCc2[nH+]c[nH]c2C1)S(C)(=O)=O ZINC000096133257 185104577 /nfs/dbraw/zinc/10/45/77/185104577.db2.gz QIFYMDAEEGUCCL-UHFFFAOYSA-N 1 2 286.357 -0.424 50 0 CBAALO COc1nn(C)cc1C(=O)N1CC[NH+](C[C@H](C)O)CC1 ZINC000085436817 179063151 /nfs/dbraw/zinc/06/31/51/179063151.db2.gz FUOWJYBVPUXFHI-JTQLQIEISA-N 1 2 282.344 -0.433 50 0 CBAALO COc1ccc(C[N@@H+]2CCO[C@H](C(N)=O)C2)cn1 ZINC000085790669 179171714 /nfs/dbraw/zinc/17/17/14/179171714.db2.gz SLCXEKBKTJKNQQ-JTQLQIEISA-N 1 2 251.286 -0.224 50 0 CBAALO COc1ccc(C[N@H+]2CCO[C@H](C(N)=O)C2)cn1 ZINC000085790669 179171717 /nfs/dbraw/zinc/17/17/17/179171717.db2.gz SLCXEKBKTJKNQQ-JTQLQIEISA-N 1 2 251.286 -0.224 50 0 CBAALO Cc1cc(NC(=O)CC[N@@H+]2CCNC(=O)C2)no1 ZINC000028637340 351370942 /nfs/dbraw/zinc/37/09/42/351370942.db2.gz UWYKQTASYKJBGX-UHFFFAOYSA-N 1 2 252.274 -0.257 50 0 CBAALO Cc1cc(NC(=O)CC[N@H+]2CCNC(=O)C2)no1 ZINC000028637340 351370946 /nfs/dbraw/zinc/37/09/46/351370946.db2.gz UWYKQTASYKJBGX-UHFFFAOYSA-N 1 2 252.274 -0.257 50 0 CBAALO O=c1c2ccccc2nnn1C[C@@H](O)C[NH+]1CCOCC1 ZINC000028689993 351371337 /nfs/dbraw/zinc/37/13/37/351371337.db2.gz UXZXOFIZZHDEGI-NSHDSACASA-N 1 2 290.323 -0.515 50 0 CBAALO Cc1n[nH]c(C)c1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000036077003 351388980 /nfs/dbraw/zinc/38/89/80/351388980.db2.gz IVKDKZHQNRRRDA-UHFFFAOYSA-N 1 2 258.347 -0.037 50 0 CBAALO C[C@@H]1C[N@@H+](Cc2cc(=O)n(C)c(=O)n2C)C[C@H](C)O1 ZINC000015623628 351341446 /nfs/dbraw/zinc/34/14/46/351341446.db2.gz KXADIMMJLPTCLL-AOOOYVTPSA-N 1 2 267.329 -0.307 50 0 CBAALO C[C@@H]1C[N@H+](Cc2cc(=O)n(C)c(=O)n2C)C[C@H](C)O1 ZINC000015623628 351341449 /nfs/dbraw/zinc/34/14/49/351341449.db2.gz KXADIMMJLPTCLL-AOOOYVTPSA-N 1 2 267.329 -0.307 50 0 CBAALO COC[C@@H](C)NC(=O)C[NH+]1CCN(c2ncccn2)CC1 ZINC000016390812 351344138 /nfs/dbraw/zinc/34/41/38/351344138.db2.gz GVQMVWGBHGUNCD-GFCCVEGCSA-N 1 2 293.371 -0.250 50 0 CBAALO COC[C@H](C)NC(=O)C[NH+]1CCN(c2ncccn2)CC1 ZINC000016390814 351344659 /nfs/dbraw/zinc/34/46/59/351344659.db2.gz GVQMVWGBHGUNCD-LBPRGKRZSA-N 1 2 293.371 -0.250 50 0 CBAALO CN(C)c1cnn(CC[NH+]2CCOCC2)c(=O)c1 ZINC000019742365 351351920 /nfs/dbraw/zinc/35/19/20/351351920.db2.gz VEFRQAJBHSQDNS-UHFFFAOYSA-N 1 2 252.318 -0.359 50 0 CBAALO O=S(=O)(c1ccccc1)N1CC[NH+](CCO)CC1 ZINC000019805488 351352042 /nfs/dbraw/zinc/35/20/42/351352042.db2.gz WUPAFAQQVCZXOD-UHFFFAOYSA-N 1 2 270.354 -0.015 50 0 CBAALO C[C@@H]1C[N@H+](Cc2cc(=O)n(C)c(=O)n2C)[C@H](C)CO1 ZINC000048288841 351470787 /nfs/dbraw/zinc/47/07/87/351470787.db2.gz CBWSVGPMAFRUOM-NXEZZACHSA-N 1 2 267.329 -0.307 50 0 CBAALO C[C@@H]1C[N@@H+](Cc2cc(=O)n(C)c(=O)n2C)[C@H](C)CO1 ZINC000048288841 351470790 /nfs/dbraw/zinc/47/07/90/351470790.db2.gz CBWSVGPMAFRUOM-NXEZZACHSA-N 1 2 267.329 -0.307 50 0 CBAALO O=C(NCCCn1cc[nH+]c1)[C@@H]1CCS(=O)(=O)C1 ZINC000054455230 351535961 /nfs/dbraw/zinc/53/59/61/351535961.db2.gz LTGCWTJDIDEHOL-SNVBAGLBSA-N 1 2 271.342 -0.176 50 0 CBAALO COC(=O)c1sccc1NC(=O)C[C@@H]1[NH2+]CCNC1=O ZINC000059896432 351563705 /nfs/dbraw/zinc/56/37/05/351563705.db2.gz QBCHHMCZILQLBO-QMMMGPOBSA-N 1 2 297.336 -0.049 50 0 CBAALO Cc1nc(SCC(=O)N2CC[NH+](C)CC2)n[nH]1 ZINC000060512661 351565263 /nfs/dbraw/zinc/56/52/63/351565263.db2.gz AGJHQGIVKXKOPB-UHFFFAOYSA-N 1 2 255.347 -0.021 50 0 CBAALO Cc1nnc(SCC(=O)N2CC[NH+](C)CC2)[nH]1 ZINC000060512661 351565265 /nfs/dbraw/zinc/56/52/65/351565265.db2.gz AGJHQGIVKXKOPB-UHFFFAOYSA-N 1 2 255.347 -0.021 50 0 CBAALO CNC(=O)[C@H]1CCN(c2cc(N3CCOCC3)nc[nH+]2)C1 ZINC000065399365 351588931 /nfs/dbraw/zinc/58/89/31/351588931.db2.gz HANQUEZJECRVKY-NSHDSACASA-N 1 2 291.355 -0.115 50 0 CBAALO CNC(=O)[C@H]1CCN(c2cc(N3CCOCC3)[nH+]cn2)C1 ZINC000065399365 351588935 /nfs/dbraw/zinc/58/89/35/351588935.db2.gz HANQUEZJECRVKY-NSHDSACASA-N 1 2 291.355 -0.115 50 0 CBAALO COC(=O)C[C@H]1C(=O)NCCN1Cc1[nH]cc[nH+]1 ZINC000065410104 351590166 /nfs/dbraw/zinc/59/01/66/351590166.db2.gz QSHXNGWEBLXYQA-QMMMGPOBSA-N 1 2 252.274 -0.727 50 0 CBAALO C[N@@H+]1CCCN(C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000065439928 351590221 /nfs/dbraw/zinc/59/02/21/351590221.db2.gz WGDAVDFUXICYHC-NSHDSACASA-N 1 2 289.401 -0.232 50 0 CBAALO C[N@H+]1CCCN(C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000065439928 351590224 /nfs/dbraw/zinc/59/02/24/351590224.db2.gz WGDAVDFUXICYHC-NSHDSACASA-N 1 2 289.401 -0.232 50 0 CBAALO C[C@H](NC(=O)NCC[NH+]1CCOCC1)c1nncn1C ZINC000065565426 351592954 /nfs/dbraw/zinc/59/29/54/351592954.db2.gz YQCMXCVJUJMEQL-JTQLQIEISA-N 1 2 282.348 -0.493 50 0 CBAALO CCOC(=O)N1CCC[N@H+](CC(=O)NC(=O)NC)CC1 ZINC000058217953 351558504 /nfs/dbraw/zinc/55/85/04/351558504.db2.gz VCCQGHYPKDCWJB-UHFFFAOYSA-N 1 2 286.332 -0.394 50 0 CBAALO CCOC(=O)N1CCC[N@@H+](CC(=O)NC(=O)NC)CC1 ZINC000058217953 351558505 /nfs/dbraw/zinc/55/85/05/351558505.db2.gz VCCQGHYPKDCWJB-UHFFFAOYSA-N 1 2 286.332 -0.394 50 0 CBAALO Cc1ccc(=O)n(CC(=O)N[C@@H]2CCc3[nH+]ccn3C2)n1 ZINC000072271738 351645575 /nfs/dbraw/zinc/64/55/75/351645575.db2.gz VIELGOGUUDEAPY-LLVKDONJSA-N 1 2 287.323 -0.121 50 0 CBAALO CN1CCN(Cc2[nH]cc[nH+]2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072418347 351646469 /nfs/dbraw/zinc/64/64/69/351646469.db2.gz ICAHCBIXGLKQBK-ZJUUUORDSA-N 1 2 270.358 -0.677 50 0 CBAALO CNS(=O)(=O)CCn1cc[nH+]c1[C@@H]1CCOC1 ZINC000072432232 351647361 /nfs/dbraw/zinc/64/73/61/351647361.db2.gz WHVAGKHPDWYYIO-SECBINFHSA-N 1 2 259.331 -0.064 50 0 CBAALO Cc1ncc2c(n1)CN(C[C@@H](O)C[NH+]1CCOCC1)CC2 ZINC000069779818 351631803 /nfs/dbraw/zinc/63/18/03/351631803.db2.gz GJPDHFWLDGVKNC-AWEZNQCLSA-N 1 2 292.383 -0.164 50 0 CBAALO C[C@@H](O)C[NH+]1CCN(C(=O)c2ccc(C(N)=O)s2)CC1 ZINC000075602994 351668615 /nfs/dbraw/zinc/66/86/15/351668615.db2.gz GVMJVHUHUYXCIQ-SECBINFHSA-N 1 2 297.380 -0.014 50 0 CBAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)[C@@H]1CC(=O)N(C)C1 ZINC000089904409 351735012 /nfs/dbraw/zinc/73/50/12/351735012.db2.gz VTMJLZCJLCFVGM-VHSXEESVSA-N 1 2 250.302 -0.134 50 0 CBAALO O=C1NCCCC[C@@H]1Nc1[nH+]cnc2c1cnn2CCO ZINC000097199794 351776413 /nfs/dbraw/zinc/77/64/13/351776413.db2.gz SXEJMRRRTDLMBE-JTQLQIEISA-N 1 2 290.327 -0.101 50 0 CBAALO NC(=O)[C@@H]1CCCN(c2[nH+]cnc3c2cnn3CCO)C1 ZINC000097199840 351776780 /nfs/dbraw/zinc/77/67/80/351776780.db2.gz IHTNCPAGLDRKLM-SECBINFHSA-N 1 2 290.327 -0.480 50 0 CBAALO C[C@H]1CN(C(=O)CN2CCn3cc[nH+]c3C2)CCO1 ZINC000097201287 351776807 /nfs/dbraw/zinc/77/68/07/351776807.db2.gz OIGPGACUUUKZAA-NSHDSACASA-N 1 2 264.329 -0.054 50 0 CBAALO Cn1cc[nH+]c1CN(CCO)C(=O)Cn1ccccc1=O ZINC000097324077 351777913 /nfs/dbraw/zinc/77/79/13/351777913.db2.gz VRIYTFRSSBTXBI-UHFFFAOYSA-N 1 2 290.323 -0.397 50 0 CBAALO CCOC(=O)C1CC[NH+]([C@@H]2CC(=O)NC2=O)CC1 ZINC000100783866 351781318 /nfs/dbraw/zinc/78/13/18/351781318.db2.gz ZDVOXYCRHDDOEH-SECBINFHSA-N 1 2 254.286 -0.323 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COCCCC[NH+]1CCN(S(=O)(=O)N(C)C)CC1 ZINC000605149930 355731577 /nfs/dbraw/zinc/73/15/77/355731577.db2.gz RGNSQLYUJWJSEX-UHFFFAOYSA-N 1 2 279.406 -0.163 50 0 CBAALO C[C@@H](CS(C)(=O)=O)NC(=O)N1CCC[N@H+](C)CC1 ZINC000331867325 204244720 /nfs/dbraw/zinc/24/47/20/204244720.db2.gz AYTZHFZOBPOFSV-JTQLQIEISA-N 1 2 277.390 -0.233 50 0 CBAALO C[C@@H](CS(C)(=O)=O)NC(=O)N1CCC[N@@H+](C)CC1 ZINC000331867325 204244725 /nfs/dbraw/zinc/24/47/25/204244725.db2.gz AYTZHFZOBPOFSV-JTQLQIEISA-N 1 2 277.390 -0.233 50 0 CBAALO C[N@@H+]1CCO[C@H](CNc2ncccc2C(N)=O)C1 ZINC000113648157 372790519 /nfs/dbraw/zinc/79/05/19/372790519.db2.gz WXWXWXBDEKIMDP-SECBINFHSA-N 1 2 250.302 -0.077 50 0 CBAALO C[N@H+]1CCO[C@H](CNc2ncccc2C(N)=O)C1 ZINC000113648157 372790525 /nfs/dbraw/zinc/79/05/25/372790525.db2.gz WXWXWXBDEKIMDP-SECBINFHSA-N 1 2 250.302 -0.077 50 0 CBAALO O=C(Cn1cnnn1)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000333196820 205108442 /nfs/dbraw/zinc/10/84/42/205108442.db2.gz XNDOCDNKRBKEDP-UHFFFAOYSA-N 1 2 261.289 -0.198 50 0 CBAALO O=C(Cn1cnnn1)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000333196820 205108445 /nfs/dbraw/zinc/10/84/45/205108445.db2.gz XNDOCDNKRBKEDP-UHFFFAOYSA-N 1 2 261.289 -0.198 50 0 CBAALO CC(C)[NH+]1CCN(C(=O)CCS(C)(=O)=O)CC1 ZINC000075563854 220197845 /nfs/dbraw/zinc/19/78/45/220197845.db2.gz OGDWVDPNUGTCAD-UHFFFAOYSA-N 1 2 262.375 -0.026 50 0 CBAALO NS(=O)(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000089794247 135060815 /nfs/dbraw/zinc/06/08/15/135060815.db2.gz UXBXQUQGRQIZIX-UHFFFAOYSA-N 1 2 272.330 -0.789 50 0 CBAALO CC(C)C[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000008469300 170337085 /nfs/dbraw/zinc/33/70/85/170337085.db2.gz MMFKFJORZBJVNF-NXEZZACHSA-N 1 2 268.317 -0.105 50 0 endogenous,in-man CBAALO CC[NH+](CC)CCNNC(C)=C1C(=O)NC(=O)NC1=O ZINC000009350568 170373595 /nfs/dbraw/zinc/37/35/95/170373595.db2.gz RHNMUJGPTGCZSD-UHFFFAOYSA-N 1 2 283.332 -0.097 50 0 CBAALO NC(=O)Cc1ccc(OC[C@H](O)C[NH+]2CCOCC2)cc1 ZINC000020444410 171205610 /nfs/dbraw/zinc/20/56/10/171205610.db2.gz CXOXNROSKVCBFE-CYBMUJFWSA-N 1 2 294.351 -0.214 50 0 CBAALO Cc1noc(C(=O)NCCC[NH+]2CCOCC2)n1 ZINC000020734440 171270765 /nfs/dbraw/zinc/27/07/65/171270765.db2.gz SQNSOWAXXSUDCZ-UHFFFAOYSA-N 1 2 254.290 -0.170 50 0 CBAALO C[C@@H]1C[NH+](CC(=O)N2CCC[C@@H](C(N)=O)C2)C[C@@H](C)O1 ZINC000020938825 171281619 /nfs/dbraw/zinc/28/16/19/171281619.db2.gz VXSCYJGXZNOLQB-IJLUTSLNSA-N 1 2 283.372 -0.181 50 0 CBAALO CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000040439616 174262840 /nfs/dbraw/zinc/26/28/40/174262840.db2.gz IDXZDKMBEXLFMB-JEZHCXPESA-N 1 2 268.317 -0.105 50 0 endogenous,in-vitro CBAALO C[C@H](CNC(=O)c1nccnc1N)[NH+]1CCOCC1 ZINC000040512407 174305672 /nfs/dbraw/zinc/30/56/72/174305672.db2.gz DDUSBKOFRZKBIF-SECBINFHSA-N 1 2 265.317 -0.491 50 0 CBAALO Cn1cc(C[N@H+](C)CC(=O)N[C@H]2CCCCNC2=O)cn1 ZINC000046037649 175390466 /nfs/dbraw/zinc/39/04/66/175390466.db2.gz UZLFHSUULJRPJX-LBPRGKRZSA-N 1 2 293.371 -0.363 50 0 CBAALO Cn1cc(C[N@@H+](C)CC(=O)N[C@H]2CCCCNC2=O)cn1 ZINC000046037649 175390467 /nfs/dbraw/zinc/39/04/67/175390467.db2.gz UZLFHSUULJRPJX-LBPRGKRZSA-N 1 2 293.371 -0.363 50 0 CBAALO O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1C[NH2+]CC(=O)N1 ZINC000071422455 176160750 /nfs/dbraw/zinc/16/07/50/176160750.db2.gz OZYSLTWVJHZUHB-GFCCVEGCSA-N 1 2 285.307 -0.101 50 0 CBAALO O=C(NCCCc1ccccc1)[C@@H]1C[NH2+]CC(=O)N1 ZINC000071759518 176261148 /nfs/dbraw/zinc/26/11/48/176261148.db2.gz IRXLSRHZUJXATQ-LBPRGKRZSA-N 1 2 261.325 -0.177 50 0 CBAALO COCCc1noc(C[N@@H+]2CCC[C@@](O)(CO)C2)n1 ZINC000072170588 176333011 /nfs/dbraw/zinc/33/30/11/176333011.db2.gz LWFGNLWWDDCGOC-LBPRGKRZSA-N 1 2 271.317 -0.422 50 0 CBAALO COCCc1noc(C[N@H+]2CCC[C@@](O)(CO)C2)n1 ZINC000072170588 176333012 /nfs/dbraw/zinc/33/30/12/176333012.db2.gz LWFGNLWWDDCGOC-LBPRGKRZSA-N 1 2 271.317 -0.422 50 0 CBAALO CS(=O)(=O)NCCC(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000072278622 176357353 /nfs/dbraw/zinc/35/73/53/176357353.db2.gz LEIAJHQGDDLQHP-VIFPVBQESA-N 1 2 286.357 -0.747 50 0 CBAALO O=C(Cn1nnc2ccccc21)N1CC[NH+](CCO)CC1 ZINC000084605737 544430834 /nfs/dbraw/zinc/43/08/34/544430834.db2.gz ZVJJXOQXWBOFHI-UHFFFAOYSA-N 1 2 289.339 -0.432 50 0 CBAALO CC[C@H](NC(=O)CNS(C)(=O)=O)c1[nH]cc(C)[nH+]1 ZINC000670437325 544789088 /nfs/dbraw/zinc/78/90/88/544789088.db2.gz ORXIPXAQIBSIIO-QMMMGPOBSA-N 1 2 274.346 -0.165 50 0 CBAALO CN1C[C@@]2(CC[N@H+](Cc3cc[nH]n3)C2)OCC1=O ZINC000670457146 544792668 /nfs/dbraw/zinc/79/26/68/544792668.db2.gz INPOYIRCXLMPND-GFCCVEGCSA-N 1 2 250.302 -0.157 50 0 CBAALO CN1C[C@@]2(CC[N@@H+](Cc3cc[nH]n3)C2)OCC1=O ZINC000670457146 544792672 /nfs/dbraw/zinc/79/26/72/544792672.db2.gz INPOYIRCXLMPND-GFCCVEGCSA-N 1 2 250.302 -0.157 50 0 CBAALO CNC(=O)c1noc(C[N@H+](C)C[C@@H]2CCOC2)n1 ZINC000670449450 544792779 /nfs/dbraw/zinc/79/27/79/544792779.db2.gz VPLFQFKZOIJRID-QMMMGPOBSA-N 1 2 254.290 -0.103 50 0 CBAALO CNC(=O)c1noc(C[N@@H+](C)C[C@@H]2CCOC2)n1 ZINC000670449450 544792780 /nfs/dbraw/zinc/79/27/80/544792780.db2.gz VPLFQFKZOIJRID-QMMMGPOBSA-N 1 2 254.290 -0.103 50 0 CBAALO COCn1[nH]c(Br)nc1=NCC[NH3+] ZINC000524728982 420395144 /nfs/dbraw/zinc/39/51/44/420395144.db2.gz FJZNJBCOPIXPDE-UHFFFAOYSA-N 1 2 250.100 -0.563 50 0 CBAALO CCCS(=O)(=O)NC[C@@H](C)[NH2+]Cc1nc(N)n[nH]1 ZINC000534664710 420412296 /nfs/dbraw/zinc/41/22/96/420412296.db2.gz UQICZENCBNKIDS-SSDOTTSWSA-N 1 2 276.366 -0.806 50 0 CBAALO CC[C@@H]1C[N@H+](Cc2cc(=O)n(C)c(=O)n2C)CCO1 ZINC000032804067 260146236 /nfs/dbraw/zinc/14/62/36/260146236.db2.gz FXVBHNOLJXIDKO-LLVKDONJSA-N 1 2 267.329 -0.305 50 0 CBAALO CC[C@@H]1C[N@@H+](Cc2cc(=O)n(C)c(=O)n2C)CCO1 ZINC000032804067 260146237 /nfs/dbraw/zinc/14/62/37/260146237.db2.gz FXVBHNOLJXIDKO-LLVKDONJSA-N 1 2 267.329 -0.305 50 0 CBAALO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C)CC2)C[C@H](C)O1 ZINC000048411663 297050427 /nfs/dbraw/zinc/05/04/27/297050427.db2.gz VRZYGVLYUNXDEJ-PHIMTYICSA-N 1 2 277.390 -0.412 50 0 CBAALO O=C(NCC1(C[NH+]2CCOCC2)CC1)c1cn[nH]n1 ZINC000534576651 328310118 /nfs/dbraw/zinc/31/01/18/328310118.db2.gz MBJIHZVMLBPYCZ-UHFFFAOYSA-N 1 2 265.317 -0.353 50 0 CBAALO O=C(NCC1(C[NH+]2CCOCC2)CC1)c1cnn[nH]1 ZINC000534576651 328310119 /nfs/dbraw/zinc/31/01/19/328310119.db2.gz MBJIHZVMLBPYCZ-UHFFFAOYSA-N 1 2 265.317 -0.353 50 0 CBAALO Cc1cc(C(=O)NC2CC[NH+](CC(N)=O)CC2)c(O)cn1 ZINC000534581456 328311919 /nfs/dbraw/zinc/31/19/19/328311919.db2.gz GFNQQIRNSOYVBA-UHFFFAOYSA-N 1 2 292.339 -0.225 50 0 CBAALO CCCn1c(N)c(C(=O)Cn2cc[nH+]c2)c(=O)n(C)c1=O ZINC000010809597 326829901 /nfs/dbraw/zinc/82/99/01/326829901.db2.gz RZFJVKGTBSXNJZ-UHFFFAOYSA-N 1 2 291.311 -0.381 50 0 CBAALO CN1C[C@H](C(=O)NCCCn2cc[nH+]c2)CC1=O ZINC000046116097 326947789 /nfs/dbraw/zinc/94/77/89/326947789.db2.gz WYOYFTKMAUCWRL-SNVBAGLBSA-N 1 2 250.302 -0.132 50 0 CBAALO Cc1nc(N2CCN(C)C(=O)[C@H]2C)nc(N(C)C)[nH+]1 ZINC000170085530 567005137 /nfs/dbraw/zinc/00/51/37/567005137.db2.gz XFXLDTNUSWBSQP-MRVPVSSYSA-N 1 2 264.333 -0.087 50 0 CBAALO Cc1nc(N(C)C)nc(N2CCN(C)C(=O)[C@H]2C)[nH+]1 ZINC000170085530 567005146 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