smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C=O)cc(C[N@@H+](C)CC(=O)[O-])c1[O-] ZINC000039193028 388850768 /nfs/dbraw/zinc/85/07/68/388850768.db2.gz QQAGJDIVMQHQKW-UHFFFAOYSA-N -1 1 253.254 0.730 40 10 CCCBMM Cc1ccc(NC(=S)NNc2nc(N)cc(=O)[n-]2)cc1 ZINC000027546480 348100417 /nfs/dbraw/zinc/10/04/17/348100417.db2.gz RDPIFHLAWCEWAP-UHFFFAOYSA-N -1 1 290.352 0.974 40 10 CCCBMM CC(=O)Oc1cccc(C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000096193614 389050098 /nfs/dbraw/zinc/05/00/98/389050098.db2.gz NECSXUHXJUMJFI-UHFFFAOYSA-N -1 1 290.300 0.526 40 10 CCCBMM Cc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1[N+](=O)[O-] ZINC000005417523 280802492 /nfs/dbraw/zinc/80/24/92/280802492.db2.gz STKMOHUVDDVUSQ-UHFFFAOYSA-N -1 1 291.288 0.818 40 10 CCCBMM O=C([O-])CCSN=Nc1nc2c(nc[nH]c2=O)[nH]1 ZINC000001678767 347960090 /nfs/dbraw/zinc/96/00/90/347960090.db2.gz SNBFIIAFNLYJFB-BUHFOSPRSA-N -1 1 268.258 0.853 40 10 CCCBMM CCOC(=O)C(=O)[C@@H]1C(=O)C([O-])=C(c2ccccc2)C1=O ZINC000100330847 349657294 /nfs/dbraw/zinc/65/72/94/349657294.db2.gz LZEUDAOKEUPHRO-UWVGGRQHSA-N -1 1 288.255 0.240 40 10 CCCBMM CN1C(=O)NC(=O)C(=CNc2ccccc2C(=O)[O-])C1=O ZINC000016188915 348044064 /nfs/dbraw/zinc/04/40/64/348044064.db2.gz DSSZZBWYQSMKQQ-VURMDHGXSA-N -1 1 289.247 0.389 40 10 CCCBMM COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)c(O)c1 ZINC000008569620 170341014 /nfs/dbraw/zinc/34/10/14/170341014.db2.gz TVIKAWRXOXTHFE-UHFFFAOYSA-N -1 1 278.289 0.315 40 10 CCCBMM Cn1c2nc(N=NN3CCCCC3)nc-2c([O-])n(C)c1=O ZINC000001691234 347960605 /nfs/dbraw/zinc/96/06/05/347960605.db2.gz RQGWQNHUKBEGFE-FOCLMDBBSA-N -1 1 291.315 0.445 40 10 CCCBMM Cn1c2[n-]c(N=NN3CCCCC3)nc2c(=O)n(C)c1=O ZINC000001691234 347960609 /nfs/dbraw/zinc/96/06/09/347960609.db2.gz RQGWQNHUKBEGFE-FOCLMDBBSA-N -1 1 291.315 0.445 40 10 CCCBMM CN1C(=O)NC(=O)C(=CNc2cccc(C(=O)[O-])c2)C1=O ZINC000016188892 289850744 /nfs/dbraw/zinc/85/07/44/289850744.db2.gz BBJVXZMHLQEDQT-RMKNXTFCSA-N -1 1 289.247 0.389 40 10 CCCBMM NC(=O)c1ccc(N=Nc2c(N)nc(N)[n-]c2=O)cc1 ZINC000016889831 348051055 /nfs/dbraw/zinc/05/10/55/348051055.db2.gz OAZGWSJCTZHRHI-ISLYRVAYSA-N -1 1 273.256 0.449 40 10 CCCBMM CN1C(=O)NC(=O)C(=CNc2ccccc2C(=O)[O-])C1=O ZINC000209876824 351928269 /nfs/dbraw/zinc/92/82/69/351928269.db2.gz DSSZZBWYQSMKQQ-SOFGYWHQSA-N -1 1 289.247 0.389 40 10 CCCBMM O=C1[N-]C(=S)NC(=O)C1=CC=Cc1ccc([N+](=O)[O-])o1 ZINC000005582011 170115915 /nfs/dbraw/zinc/11/59/15/170115915.db2.gz KYBGFVVGUJFSTL-OWOJBTEDSA-N -1 1 293.260 0.658 40 10 CCCBMM CN1C(=O)/C(=C/c2ccccc2O)C(=O)[N-]C1=S ZINC000004724066 388760294 /nfs/dbraw/zinc/76/02/94/388760294.db2.gz KMUJJGGRMAURCW-SOFGYWHQSA-N -1 1 262.290 0.649 40 10 CCCBMM Nc1ccc(CN(CC(=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000575423085 390840174 /nfs/dbraw/zinc/84/01/74/390840174.db2.gz YAAGWNWQITZDLF-GFCCVEGCSA-N -1 1 298.364 0.343 40 10 CCCBMM CC(=O)Oc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000408752289 389375584 /nfs/dbraw/zinc/37/55/84/389375584.db2.gz CYEVSBLLVPEHRJ-UHFFFAOYSA-N -1 1 290.300 0.526 40 10 CCCBMM O=c1[nH]c(C=Cc2ccc(O)c(O)c2)nc([O-])c1[N+](=O)[O-] ZINC000015009254 348037523 /nfs/dbraw/zinc/03/75/23/348037523.db2.gz MLSWHGPRFDEWHW-DUXPYHPUSA-N -1 1 291.219 0.965 40 10 CCCBMM O=C1c2c(O)ccc(O)c2C(=O)c2c(O)c([O-])cc(O)c21 ZINC000004411268 285013794 /nfs/dbraw/zinc/01/37/94/285013794.db2.gz LLDSAQJCCUZHBA-UHFFFAOYSA-N -1 1 288.211 0.990 40 10 CCCBMM C/C(CC(N)=O)=C1/C(=O)[N-]N(c2ccccc2)C1=O ZINC000001609050 347958127 /nfs/dbraw/zinc/95/81/27/347958127.db2.gz OTBQVLRTOVPNPI-DHZHZOJOSA-N -1 1 259.265 0.256 40 10 CCCBMM Cc1cccc(CNC=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000019691558 348067368 /nfs/dbraw/zinc/06/73/68/348067368.db2.gz RIVIZVSAQWQQKK-UHFFFAOYSA-N -1 1 275.333 0.499 40 10 CCCBMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccc2c(c1)OCO2 ZINC000016431324 388789904 /nfs/dbraw/zinc/78/99/04/388789904.db2.gz MQLJAFDRHWZQQZ-UHFFFAOYSA-N -1 1 291.288 0.242 40 10 CCCBMM CN1C(=O)NC(=O)C(=CNc2ccc(C(=O)[O-])cc2)C1=O ZINC000016188890 170689878 /nfs/dbraw/zinc/68/98/78/170689878.db2.gz RDSVZZOYKPDVFA-RMKNXTFCSA-N -1 1 289.247 0.389 40 10 CCCBMM CC(=O)N1CCN(C=C2SC(=S)[N-]C2=O)CC1 ZINC000618255156 365959817 /nfs/dbraw/zinc/95/98/17/365959817.db2.gz PXDOBUVAJKKTBD-VURMDHGXSA-N -1 1 271.367 0.140 40 10 CCCBMM CC(=O)Nc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000005431587 277072431 /nfs/dbraw/zinc/07/24/31/277072431.db2.gz OMFASFKGHPJQJZ-UHFFFAOYSA-N -1 1 289.316 0.559 40 10 CCCBMM CN1C(=O)/C(=C/c2ccc(O)c(O)c2)C(=O)[N-]C1=S ZINC000408914964 530039749 /nfs/dbraw/zinc/03/97/49/530039749.db2.gz SJCIMDPWSAUOLY-QPJJXVBHSA-N -1 1 278.289 0.354 40 10 CCCBMM COc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1 ZINC000408917244 277399232 /nfs/dbraw/zinc/39/92/32/277399232.db2.gz PSOFJNHBCYMCTF-JXMROGBWSA-N -1 1 276.317 0.952 40 10 CCCBMM COc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1O ZINC000408909612 389377119 /nfs/dbraw/zinc/37/71/19/389377119.db2.gz HNRDQAAQDAELFR-VMPITWQZSA-N -1 1 292.316 0.657 40 10 CCCBMM CCOC(=O)C(=O)[C@H]1C(=O)C([O-])=C(c2ccccc2)C1=O ZINC000100330853 349657197 /nfs/dbraw/zinc/65/71/97/349657197.db2.gz LZEUDAOKEUPHRO-NXEZZACHSA-N -1 1 288.255 0.240 40 10 CCCBMM Cn1c2nc(N=NN3CCCCC3)nc-2c([O-])n(C)c1=O ZINC000102913777 349686225 /nfs/dbraw/zinc/68/62/25/349686225.db2.gz RQGWQNHUKBEGFE-NXVVXOECSA-N -1 1 291.315 0.445 40 10 CCCBMM Cn1c2[n-]c(N=NN3CCCCC3)nc2c(=O)n(C)c1=O ZINC000102913777 349686229 /nfs/dbraw/zinc/68/62/29/349686229.db2.gz RQGWQNHUKBEGFE-NXVVXOECSA-N -1 1 291.315 0.445 40 10 CCCBMM C/C(CC(N)=O)=C1\C(=O)[N-]N(c2ccccc2)C1=O ZINC000001609049 347957905 /nfs/dbraw/zinc/95/79/05/347957905.db2.gz OTBQVLRTOVPNPI-FLIBITNWSA-N -1 1 259.265 0.256 40 10 CCCBMM [O-]c1ccc2ccccc2c1C1=NN2C(=S)NNC2=NN1 ZINC000104143463 349709457 /nfs/dbraw/zinc/70/94/57/349709457.db2.gz AQGNTLGJCRWDOM-UHFFFAOYSA-N -1 1 298.331 0.776 40 10 CCCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(O)cc1O ZINC000006562329 170213641 /nfs/dbraw/zinc/21/36/41/170213641.db2.gz UXCRNCSXENFIHQ-UHFFFAOYSA-N -1 1 264.262 0.012 40 10 CCCBMM O=C1[N-]C(=S)NC(=O)C1=CN1CCc2ccccc2C1 ZINC000003200621 388757620 /nfs/dbraw/zinc/75/76/20/388757620.db2.gz NMDUQCGJGSMLOZ-UHFFFAOYSA-N -1 1 287.344 0.460 40 10 CCCBMM CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)C(=O)[N-]C1=S ZINC000408917111 277005608 /nfs/dbraw/zinc/00/56/08/277005608.db2.gz MVHXRXPIXOSIEZ-XBXARRHUSA-N -1 1 290.300 0.672 40 10 CCCBMM CN(C)c1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)o1 ZINC000408912777 282279834 /nfs/dbraw/zinc/27/98/34/282279834.db2.gz RZDDZGQYLNIZMO-SOFGYWHQSA-N -1 1 279.321 0.602 40 10 CCCBMM O=C1[N-]C(=O)/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1 ZINC000003141421 280278852 /nfs/dbraw/zinc/27/88/52/280278852.db2.gz BLBYAUBZMCRDLN-UHFFFAOYSA-N -1 1 294.650 0.818 40 10 CCCBMM O=C1[N-]C(=O)/C(=C/c2cc3c(cc2Cl)OCO3)C(=O)N1 ZINC000003141421 280278853 /nfs/dbraw/zinc/27/88/53/280278853.db2.gz BLBYAUBZMCRDLN-UHFFFAOYSA-N -1 1 294.650 0.818 40 10 CCCBMM CCOC(=O)C(=O)[C@@H]1C(=O)C([O-])=C(c2ccccc2)C1=O ZINC000100330857 349656952 /nfs/dbraw/zinc/65/69/52/349656952.db2.gz LZEUDAOKEUPHRO-ZJUUUORDSA-N -1 1 288.255 0.240 40 10 CCCBMM O=c1ccc(=O)n(Cc2cc([N+](=O)[O-])ccc2O)[n-]1 ZINC000255190669 352542164 /nfs/dbraw/zinc/54/21/64/352542164.db2.gz YRSOLMIMPANSCT-UHFFFAOYSA-N -1 1 263.209 0.199 40 10 CCCBMM COc1ccc(O)c(C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000008569618 170340980 /nfs/dbraw/zinc/34/09/80/170340980.db2.gz KPEJLJGZAWYPBC-UHFFFAOYSA-N -1 1 278.289 0.315 40 10 CCCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)ccc1O ZINC000005427079 170098295 /nfs/dbraw/zinc/09/82/95/170098295.db2.gz BYZJEJLUWINEIN-UHFFFAOYSA-N -1 1 282.708 0.960 40 10 CCCBMM CCOC(=O)C(=O)[C@H]1C(=O)C([O-])=C(c2ccccc2)C1=O ZINC000100330843 349657282 /nfs/dbraw/zinc/65/72/82/349657282.db2.gz LZEUDAOKEUPHRO-VHSXEESVSA-N -1 1 288.255 0.240 40 10 CCCBMM Nc1ccc(CN(CC(=O)[O-])[C@H]2CCS(=O)(=O)C2)cc1 ZINC000575423089 390840532 /nfs/dbraw/zinc/84/05/32/390840532.db2.gz YAAGWNWQITZDLF-LBPRGKRZSA-N -1 1 298.364 0.343 40 10 CCCBMM CCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1O ZINC000000363367 169618269 /nfs/dbraw/zinc/61/82/69/169618269.db2.gz ZVSWZMYCPQSTBP-UHFFFAOYSA-N -1 1 292.316 0.705 40 10 CCCBMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1O ZINC000005535315 278684639 /nfs/dbraw/zinc/68/46/39/278684639.db2.gz YSXDIJODLOOUGL-UHFFFAOYSA-N -1 1 262.290 0.615 40 10 CCCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1c(F)cccc1F ZINC000256055831 296359237 /nfs/dbraw/zinc/35/92/37/296359237.db2.gz VSAHFTDCBLTSOG-UHFFFAOYSA-N -1 1 268.244 0.879 40 10 CCCBMM