smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)[C@H](CO)[NH2+][C@@H](C(=O)OC)C1CC1 ZINC000380210082 343693102 /nfs/dbraw/zinc/69/31/02/343693102.db2.gz YIAUQSXCFGDKOE-VHSXEESVSA-N 1 2 213.277 0.465 10 30 BCEELO C#CC[C@@H](Nc1cc(C)[nH+]cn1)C(N)=O ZINC000301821833 166205655 /nfs/dbraw/zinc/20/56/55/166205655.db2.gz KJIPCSKXANVCFH-MRVPVSSYSA-N 1 2 204.233 0.074 10 30 BCEELO N#C[C@H]1CCC[C@H]1NC(=O)Cn1cc[nH+]c1 ZINC000381604511 344526306 /nfs/dbraw/zinc/52/63/06/344526306.db2.gz OURISOXTNOYXNM-NXEZZACHSA-N 1 2 218.260 0.692 10 30 BCEELO C[C@H](C#N)C[NH2+][C@@]1(C)CCS(=O)(=O)C1 ZINC000044300739 345015096 /nfs/dbraw/zinc/01/50/96/345015096.db2.gz DLGMCWKYNCYTOZ-BDAKNGLRSA-N 1 2 216.306 0.313 10 30 BCEELO CC[C@@H](C#N)C(=O)N1CCn2cc[nH+]c2C1 ZINC000062255322 345031486 /nfs/dbraw/zinc/03/14/86/345031486.db2.gz WSQNIYVHLJGXLU-VIFPVBQESA-N 1 2 218.260 0.775 10 30 BCEELO Cc1cccc(C(=O)NCCC/C(N)=[NH+]/O)n1 ZINC000054136158 179015643 /nfs/dbraw/zinc/01/56/43/179015643.db2.gz IEIAXJXKIOBYEI-UHFFFAOYSA-N 1 2 236.275 0.646 10 30 BCEELO N#Cc1cncc(N2CCn3cc[nH+]c3C2)n1 ZINC000401207654 346453931 /nfs/dbraw/zinc/45/39/31/346453931.db2.gz DRAMDGRZIXUPQJ-UHFFFAOYSA-N 1 2 226.243 0.565 10 30 BCEELO Cc1nc([C@H](C)[NH2+]CC(=O)NCC#N)cs1 ZINC000309549291 347098921 /nfs/dbraw/zinc/09/89/21/347098921.db2.gz HQOVKVCIXSHYRE-ZETCQYMHSA-N 1 2 238.316 0.742 10 30 BCEELO C[C@@]1(C#N)CCN(C(=O)[C@H]2CC(F)(F)C[NH2+]2)C1 ZINC000595981098 348416075 /nfs/dbraw/zinc/41/60/75/348416075.db2.gz MNIAHOVYJLFWMV-SCZZXKLOSA-N 1 2 243.257 0.746 10 30 BCEELO Cc1[nH+]cn(-c2ncccc2/C(N)=N/O)c1C ZINC000051927095 180285539 /nfs/dbraw/zinc/28/55/39/180285539.db2.gz MZJCVRROSHAFSG-UHFFFAOYSA-N 1 2 231.259 0.979 10 30 BCEELO N#Cc1ccc([C@H]2COCC[N@H+]2CCO)cc1 ZINC000616636183 351124080 /nfs/dbraw/zinc/12/40/80/351124080.db2.gz BLGAAHCYFIXAAS-CYBMUJFWSA-N 1 2 232.283 0.924 10 30 BCEELO N#Cc1ccc([C@H]2COCC[N@@H+]2CCO)cc1 ZINC000616636183 351124081 /nfs/dbraw/zinc/12/40/81/351124081.db2.gz BLGAAHCYFIXAAS-CYBMUJFWSA-N 1 2 232.283 0.924 10 30 BCEELO C=CCCC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000170683742 188251940 /nfs/dbraw/zinc/25/19/40/188251940.db2.gz PHBWYTIDTUXXAR-JTQLQIEISA-N 1 2 212.293 0.399 10 30 BCEELO C=CCCC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000170683742 188251942 /nfs/dbraw/zinc/25/19/42/188251942.db2.gz PHBWYTIDTUXXAR-JTQLQIEISA-N 1 2 212.293 0.399 10 30 BCEELO C=CCCCC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000175479009 188252685 /nfs/dbraw/zinc/25/26/85/188252685.db2.gz TUXDXJZNXIKICH-NSHDSACASA-N 1 2 226.320 0.790 10 30 BCEELO C=CCCCC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000175479009 188252687 /nfs/dbraw/zinc/25/26/87/188252687.db2.gz TUXDXJZNXIKICH-NSHDSACASA-N 1 2 226.320 0.790 10 30 BCEELO N#CCC(=O)NCCCCn1cc[nH+]c1 ZINC000045109477 188325663 /nfs/dbraw/zinc/32/56/63/188325663.db2.gz JQSMNOLZKBAIOS-UHFFFAOYSA-N 1 2 206.249 0.693 10 30 BCEELO CC[C@@H](C(N)=NO)[N@@H+]1CCOC[C@H]1C ZINC000252448998 363256631 /nfs/dbraw/zinc/25/66/31/363256631.db2.gz FJOYYABQZVAAQB-SFYZADRCSA-N 1 2 201.270 0.232 10 30 BCEELO CC[C@@H](C(N)=NO)[N@H+]1CCOC[C@H]1C ZINC000252448998 363256634 /nfs/dbraw/zinc/25/66/34/363256634.db2.gz FJOYYABQZVAAQB-SFYZADRCSA-N 1 2 201.270 0.232 10 30 BCEELO N#CCC[N@@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000062980008 181038200 /nfs/dbraw/zinc/03/82/00/181038200.db2.gz WKWPVVMUXNUIPO-LLVKDONJSA-N 1 2 209.293 0.307 10 30 BCEELO N#CCC[N@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000062980008 181038201 /nfs/dbraw/zinc/03/82/01/181038201.db2.gz WKWPVVMUXNUIPO-LLVKDONJSA-N 1 2 209.293 0.307 10 30 BCEELO N#C[C@@H]([NH3+])Cn1ccc(C(F)(F)F)n1 ZINC000045322823 181056624 /nfs/dbraw/zinc/05/66/24/181056624.db2.gz CQHJUOXOKSWFNX-RXMQYKEDSA-N 1 2 204.155 0.753 10 30 BCEELO CC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]CC#N ZINC000393787698 363538515 /nfs/dbraw/zinc/53/85/15/363538515.db2.gz ZFOJKKGZFZCJFH-NXEZZACHSA-N 1 2 245.348 0.160 10 30 BCEELO C[C@@H]1CCC[C@H]([C@@H](C#N)S(C)(=O)=O)[NH2+]1 ZINC000130362628 359612489 /nfs/dbraw/zinc/61/24/89/359612489.db2.gz HVAZMVIWSHZHNS-IWSPIJDZSA-N 1 2 216.306 0.454 10 30 BCEELO C[C@H](/C(N)=N/O)[N@@H+]1CCO[C@@H](C)[C@H]1C ZINC000306537538 360402856 /nfs/dbraw/zinc/40/28/56/360402856.db2.gz IUXCIWANDAIDDF-PRJMDXOYSA-N 1 2 201.270 0.231 10 30 BCEELO C[C@H](/C(N)=N/O)[N@H+]1CCO[C@@H](C)[C@H]1C ZINC000306537538 360402860 /nfs/dbraw/zinc/40/28/60/360402860.db2.gz IUXCIWANDAIDDF-PRJMDXOYSA-N 1 2 201.270 0.231 10 30 BCEELO N/[NH+]=C/c1ccnc(Br)c1N ZINC000306575940 360465336 /nfs/dbraw/zinc/46/53/36/360465336.db2.gz SRQSVEDQTFETPL-QDEBKDIKSA-N 1 2 215.054 0.719 10 30 BCEELO CC[C@@H]1CC[NH2+][C@@H]([C@H](C#N)S(C)(=O)=O)C1 ZINC000253152744 368571859 /nfs/dbraw/zinc/57/18/59/368571859.db2.gz JXQYOHQFRWQDLF-BBBLOLIVSA-N 1 2 230.333 0.701 10 30 BCEELO C[C@@H]1CCC[C@@H]([C@H](C#N)S(C)(=O)=O)[NH2+]1 ZINC000253170883 368590967 /nfs/dbraw/zinc/59/09/67/368590967.db2.gz HVAZMVIWSHZHNS-VGMNWLOBSA-N 1 2 216.306 0.454 10 30 BCEELO Cc1nc(/C=[N+](\O)C(C)(C)/C=N/O)n(O)c1C ZINC000225412193 370578850 /nfs/dbraw/zinc/57/88/50/370578850.db2.gz LOEIMHFOESTDAW-IZZDOVSWSA-O 1 2 241.271 0.796 10 30 BCEELO CC[N@@H+]1CCO[C@H](C(=O)C2=COCC2)C1 ZINC000307181014 372094632 /nfs/dbraw/zinc/09/46/32/372094632.db2.gz QHDVMKWQNMCTNC-JTQLQIEISA-N 1 2 211.261 0.580 10 30 BCEELO CC[N@H+]1CCO[C@H](C(=O)C2=COCC2)C1 ZINC000307181014 372094641 /nfs/dbraw/zinc/09/46/41/372094641.db2.gz QHDVMKWQNMCTNC-JTQLQIEISA-N 1 2 211.261 0.580 10 30 BCEELO C[C@H](CC#N)[NH2+][C@@H]1CCCS(=O)(=O)C1 ZINC000068941587 373094241 /nfs/dbraw/zinc/09/42/41/373094241.db2.gz ZBKOHJXAQLBOHR-RKDXNWHRSA-N 1 2 216.306 0.455 10 30 BCEELO C[C@@H](CC#N)[NH2+][C@@H]1CCCS(=O)(=O)C1 ZINC000068941585 373095358 /nfs/dbraw/zinc/09/53/58/373095358.db2.gz ZBKOHJXAQLBOHR-DTWKUNHWSA-N 1 2 216.306 0.455 10 30 BCEELO Cc1nnc(SC[C@@](C)([NH3+])C#N)n1C ZINC000071124981 374250466 /nfs/dbraw/zinc/25/04/66/374250466.db2.gz RFOXUGVDMACEHF-QMMMGPOBSA-N 1 2 211.294 0.457 10 30 BCEELO OCC#Cc1ccc(C[NH+]2CCOCC2)cc1 ZINC000049615624 183032339 /nfs/dbraw/zinc/03/23/39/183032339.db2.gz BYSHTYFEDDYWOK-UHFFFAOYSA-N 1 2 231.295 0.863 10 30 BCEELO C[C@H]1C[NH2+][C@@H](c2cccc(C#N)c2)C(=O)N1 ZINC000536960135 384805923 /nfs/dbraw/zinc/80/59/23/384805923.db2.gz NISBZHOEXNRZHT-KWQFWETISA-N 1 2 215.256 0.707 10 30 BCEELO C[N@@H+]1CCO[C@@H]2CN(C(=O)CCCC#N)C[C@@H]21 ZINC000360601127 385041833 /nfs/dbraw/zinc/04/18/33/385041833.db2.gz YALUEMBVIWASMZ-WDEREUQCSA-N 1 2 237.303 0.222 10 30 BCEELO C[N@H+]1CCO[C@@H]2CN(C(=O)CCCC#N)C[C@@H]21 ZINC000360601127 385041841 /nfs/dbraw/zinc/04/18/41/385041841.db2.gz YALUEMBVIWASMZ-WDEREUQCSA-N 1 2 237.303 0.222 10 30 BCEELO C[C@@H]1C(=O)NCCC[N@H+]1Cc1ccc(C#N)o1 ZINC000189079464 385089869 /nfs/dbraw/zinc/08/98/69/385089869.db2.gz PVILQDQYLJTGFV-SECBINFHSA-N 1 2 233.271 0.862 10 30 BCEELO C[C@@H]1C(=O)NCCC[N@@H+]1Cc1ccc(C#N)o1 ZINC000189079464 385089875 /nfs/dbraw/zinc/08/98/75/385089875.db2.gz PVILQDQYLJTGFV-SECBINFHSA-N 1 2 233.271 0.862 10 30 BCEELO C#CC[N@@H+]1CCO[C@@H](Cn2nc(C)cc2C)C1 ZINC000105893291 533159210 /nfs/dbraw/zinc/15/92/10/533159210.db2.gz CPWDLTYGMLVRAJ-CYBMUJFWSA-N 1 2 233.315 0.834 10 30 BCEELO C#CC[N@H+]1CCO[C@@H](Cn2nc(C)cc2C)C1 ZINC000105893291 533159221 /nfs/dbraw/zinc/15/92/21/533159221.db2.gz CPWDLTYGMLVRAJ-CYBMUJFWSA-N 1 2 233.315 0.834 10 30 BCEELO C=C(Cl)C[N@@H+]1CCCNC(=O)[C@H]1C ZINC000189340900 387280911 /nfs/dbraw/zinc/28/09/11/387280911.db2.gz POUKUWXWUDDGRQ-MRVPVSSYSA-N 1 2 202.685 0.949 10 30 BCEELO C=C(Cl)C[N@H+]1CCCNC(=O)[C@H]1C ZINC000189340900 387280913 /nfs/dbraw/zinc/28/09/13/387280913.db2.gz POUKUWXWUDDGRQ-MRVPVSSYSA-N 1 2 202.685 0.949 10 30 BCEELO [NH3+][C@@]1(C(=O)NO)CCN(Cc2ccccc2)C1 ZINC000575524303 387460461 /nfs/dbraw/zinc/46/04/61/387460461.db2.gz CXQYIOYNLQEAEW-LBPRGKRZSA-N 1 2 235.287 0.095 10 30 BCEELO Cn1nncc1C[NH2+][C@@H]1CCC[C@H]1C#N ZINC000164662078 388242470 /nfs/dbraw/zinc/24/24/70/388242470.db2.gz SBLVVOBEJJEIAV-WCBMZHEXSA-N 1 2 205.265 0.597 10 30 BCEELO N#CCC[N@H+]1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1 ZINC000299744821 388844567 /nfs/dbraw/zinc/84/45/67/388844567.db2.gz QBIXPOCKHYUCPI-RNFRBKRXSA-N 1 2 235.209 0.496 10 30 BCEELO N#CCC[N@@H+]1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1 ZINC000299744821 388844571 /nfs/dbraw/zinc/84/45/71/388844571.db2.gz QBIXPOCKHYUCPI-RNFRBKRXSA-N 1 2 235.209 0.496 10 30 BCEELO C/[NH+]=C(/NN)c1cn(C)c(Br)n1 ZINC000575496817 388976402 /nfs/dbraw/zinc/97/64/02/388976402.db2.gz SKBGGVBZYCBDJC-UHFFFAOYSA-N 1 2 232.085 0.022 10 30 BCEELO N#CCNC(=O)CN1CCCc2cc([NH3+])ccc21 ZINC000019875210 132328837 /nfs/dbraw/zinc/32/88/37/132328837.db2.gz ASEUGYFBJXRFJJ-UHFFFAOYSA-N 1 2 244.298 0.661 10 30 BCEELO C=C1CCN(C(=O)[C@@H]2COCC[N@H+]2CC)CC1 ZINC000335952340 134022159 /nfs/dbraw/zinc/02/21/59/134022159.db2.gz XJKWKWIITUQQCY-LBPRGKRZSA-N 1 2 238.331 0.886 10 30 BCEELO C=C1CCN(C(=O)[C@@H]2COCC[N@@H+]2CC)CC1 ZINC000335952340 134022160 /nfs/dbraw/zinc/02/21/60/134022160.db2.gz XJKWKWIITUQQCY-LBPRGKRZSA-N 1 2 238.331 0.886 10 30 BCEELO C#CC[NH2+]C1(C(=O)[O-])C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000051963452 166187321 /nfs/dbraw/zinc/18/73/21/166187321.db2.gz RPSQAPWZWWOPAL-DHHPTOIESA-N 1 2 222.288 0.289 10 30 BCEELO C#CC[NH2+]C1(C(=O)[O-])C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000051963452 166187323 /nfs/dbraw/zinc/18/73/23/166187323.db2.gz RPSQAPWZWWOPAL-DHHPTOIESA-N 1 2 222.288 0.289 10 30 BCEELO C#CC[NH2+]C1(C(=O)[O-])CC[NH+](C(C)C)CC1 ZINC000051963657 166187904 /nfs/dbraw/zinc/18/79/04/166187904.db2.gz PBBLCSAFMZDPEB-UHFFFAOYSA-N 1 2 224.304 0.537 10 30 BCEELO C=CCN(C)C(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000153714005 166317610 /nfs/dbraw/zinc/31/76/10/166317610.db2.gz KCJSGTNYESVRTB-LLVKDONJSA-N 1 2 241.335 0.535 10 30 BCEELO CCC(=O)N=C(N)NCCCc1c[nH]c[nH+]1 ZINC000040914692 168197467 /nfs/dbraw/zinc/19/74/67/168197467.db2.gz NDEWHFAPFGGMKU-UHFFFAOYSA-N 1 2 223.280 0.183 10 30 BCEELO CCC(=O)N=C(N)NCCCc1c[nH+]c[nH]1 ZINC000040914692 168197468 /nfs/dbraw/zinc/19/74/68/168197468.db2.gz NDEWHFAPFGGMKU-UHFFFAOYSA-N 1 2 223.280 0.183 10 30 BCEELO CCN[C@@H](C#N)CN1CCn2cc[nH+]c2C1 ZINC000062319540 170138191 /nfs/dbraw/zinc/13/81/91/170138191.db2.gz LVESFDAURAZUMD-JTQLQIEISA-N 1 2 219.292 0.200 10 30 BCEELO C=C[C@H](CO)[NH2+]Cc1nnc(CC)n1C ZINC000662165843 412014156 /nfs/dbraw/zinc/01/41/56/412014156.db2.gz RFFSSAVXJVFRHB-MRVPVSSYSA-N 1 2 210.281 0.014 10 30 BCEELO C=CCOCCCNC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000662664673 412263976 /nfs/dbraw/zinc/26/39/76/412263976.db2.gz VFCLPYRXWGWQLD-VIFPVBQESA-N 1 2 248.273 0.693 10 30 BCEELO CNC(=O)[C@H]1CCC[N@@H+]1[C@@H]1CCC[C@@H]1C#N ZINC000042393784 173307659 /nfs/dbraw/zinc/30/76/59/173307659.db2.gz DTFMJGNUCPIAHN-GMTAPVOTSA-N 1 2 221.304 0.889 10 30 BCEELO CNC(=O)[C@H]1CCC[N@H+]1[C@@H]1CCC[C@@H]1C#N ZINC000042393784 173307660 /nfs/dbraw/zinc/30/76/60/173307660.db2.gz DTFMJGNUCPIAHN-GMTAPVOTSA-N 1 2 221.304 0.889 10 30 BCEELO COc1cccc(OC)c1OC[C@H]([NH3+])C#N ZINC000019665959 175282444 /nfs/dbraw/zinc/28/24/44/175282444.db2.gz XLEXEKNCVBZAFY-MRVPVSSYSA-N 1 2 222.244 0.933 10 30 BCEELO C[C@H](O)[C@@H]([NH3+])c1nnc([C@H](C)S)o1 ZINC000083344011 177026418 /nfs/dbraw/zinc/02/64/18/177026418.db2.gz VFGOWKOWOOKDGH-VAYJURFESA-N 1 2 203.267 0.441 10 30 BCEELO NC(=O)[C@H]1CC[N@@H+]1C1(C=O)CCCCC1 ZINC000757154615 586430200 /nfs/dbraw/zinc/43/02/00/586430200.db2.gz ZOARRJPVGTWMRP-SECBINFHSA-N 1 2 210.277 0.448 10 30 BCEELO NC(=O)[C@H]1CC[N@H+]1C1(C=O)CCCCC1 ZINC000757154615 586430201 /nfs/dbraw/zinc/43/02/01/586430201.db2.gz ZOARRJPVGTWMRP-SECBINFHSA-N 1 2 210.277 0.448 10 30 BCEELO C=CCNC(=O)[C@@H](C)[NH2+][C@H](C)c1cn(C)nn1 ZINC000720596627 712856232 /nfs/dbraw/zinc/85/62/32/712856232.db2.gz SICCGXWCZOIGNU-RKDXNWHRSA-N 1 2 237.307 0.156 10 30 BCEELO C=CC(=O)C(=N)C[N@@H+](C)Cc1ccccc1 ZINC000685962104 538909410 /nfs/dbraw/zinc/90/94/10/538909410.db2.gz UNCAEUQWZLCUCH-LBPRGKRZSA-N 1 2 216.284 0.648 10 30 BCEELO C=CC(=O)C(=N)C[N@H+](C)Cc1ccccc1 ZINC000685962104 538909412 /nfs/dbraw/zinc/90/94/12/538909412.db2.gz UNCAEUQWZLCUCH-LBPRGKRZSA-N 1 2 216.284 0.648 10 30 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