smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1C(=O)C(=CNc2c(C)nn(C)c2C)C(=O)[N-]C1=S ZINC000105255332 436572494 /nfs/dbraw/zinc/57/24/94/436572494.db2.gz RHHRODZSJVYTQH-JXMROGBWSA-N -1 1 337.405 0.222 50 10 ECCAMM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNN2CCN(C)CC2)C1=O ZINC000020358161 302103417 /nfs/dbraw/zinc/10/34/17/302103417.db2.gz UDFAZYNWYTZINB-ACCUITESSA-N -1 1 343.387 0.418 50 10 ECCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(I)o1 ZINC000000314456 296359474 /nfs/dbraw/zinc/35/94/74/296359474.db2.gz SPTYIBTUVRDDRA-UHFFFAOYSA-N -1 1 348.121 0.799 50 10 ECCAMM O=C([O-])c1ccc(-n2cccc2C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000004739431 435980894 /nfs/dbraw/zinc/98/08/94/435980894.db2.gz MQWYDCIBCVDOTQ-UHFFFAOYSA-N -1 1 325.280 0.925 50 10 ECCAMM CC1=NN(c2ccc(F)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(C)c1=O ZINC000106377234 436593525 /nfs/dbraw/zinc/59/35/25/436593525.db2.gz DQHPOGRRSMURCE-YRNVUSSQSA-N -1 1 344.302 0.724 50 10 ECCAMM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)NC1=O ZINC000020572480 202049248 /nfs/dbraw/zinc/04/92/48/202049248.db2.gz MWTHXJKIZFXYKV-GFCCVEGCSA-N -1 1 342.311 0.003 50 10 ECCAMM O=C1[N-]C(=O)/C(=C\c2cc3c(cc2Br)OCO3)C(=O)N1 ZINC000001399091 280278464 /nfs/dbraw/zinc/27/84/64/280278464.db2.gz GROSIPKLEJHTBE-UHFFFAOYSA-N -1 1 339.101 0.927 50 10 ECCAMM O=C1[N-]C(=O)/C(=C/c2cc3c(cc2Br)OCO3)C(=O)N1 ZINC000001399091 280278469 /nfs/dbraw/zinc/27/84/69/280278469.db2.gz GROSIPKLEJHTBE-UHFFFAOYSA-N -1 1 339.101 0.927 50 10 ECCAMM CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000002892008 435970738 /nfs/dbraw/zinc/97/07/38/435970738.db2.gz SLXNODPDYMFMQB-QMMMGPOBSA-N -1 1 348.311 0.687 50 10 ECCAMM O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=CNN1CCOCC1 ZINC000006780615 280277048 /nfs/dbraw/zinc/27/70/48/280277048.db2.gz HNVLCFOMUOAXBJ-BENRWUELSA-N -1 1 338.433 0.694 50 10 ECCAMM CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000004653008 210238727 /nfs/dbraw/zinc/23/87/27/210238727.db2.gz SLXNODPDYMFMQB-MRVPVSSYSA-N -1 1 348.311 0.687 50 10 ECCAMM CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(C)c1=O ZINC000230223965 436716743 /nfs/dbraw/zinc/71/67/43/436716743.db2.gz ADDBNBREKJVDGF-XYOKQWHBSA-N -1 1 340.339 0.894 50 10 ECCAMM CC1=NN(c2ccc(F)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(C)c1=O ZINC000075252492 436157891 /nfs/dbraw/zinc/15/78/91/436157891.db2.gz DQHPOGRRSMURCE-XFFZJAGNSA-N -1 1 344.302 0.724 50 10 ECCAMM O=C1[N-]C(=S)N(Cc2ccc(F)cc2)C(=O)C1=CNCCCO ZINC000005887760 435994030 /nfs/dbraw/zinc/99/40/30/435994030.db2.gz PNTDXGHMNIHDJH-XYOKQWHBSA-N -1 1 337.376 0.425 50 10 ECCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000016385547 436090439 /nfs/dbraw/zinc/09/04/39/436090439.db2.gz VGBAYPQTSXQOMP-UHFFFAOYSA-N -1 1 337.273 0.330 50 10 ECCAMM CN1CCN(NC=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)CC1 ZINC000020291128 436109817 /nfs/dbraw/zinc/10/98/17/436109817.db2.gz IBIVDVMLVFAWRI-ZHACJKMWSA-N -1 1 347.350 0.249 50 10 ECCAMM O=C1[N-]C(=S)NC(=O)C1=CNCc1noc(-c2ccccc2)n1 ZINC000020623765 212156859 /nfs/dbraw/zinc/15/68/59/212156859.db2.gz YJULNUWOKNLWLJ-UHFFFAOYSA-N -1 1 329.341 0.241 50 10 ECCAMM COCCNC(=O)CSc1nc(-c2ccco2)nc2cc(=O)[n-]n21 ZINC000021537465 212230210 /nfs/dbraw/zinc/23/02/10/212230210.db2.gz DMTONMIZDUKULI-UHFFFAOYSA-N -1 1 349.372 0.532 50 10 ECCAMM CC[C@H](C)N1C(=O)/C(=C\c2cnc(N(C)C)nc2)C(=O)[N-]C1=S ZINC000004891214 280731979 /nfs/dbraw/zinc/73/19/79/280731979.db2.gz JJUQHRUOILKLQQ-ISAHRAOESA-N -1 1 333.417 0.968 50 10 ECCAMM COCc1[n-][nH]c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000013395710 436061664 /nfs/dbraw/zinc/06/16/64/436061664.db2.gz MPUMXOSQGORUEN-XYOKQWHBSA-N -1 1 338.389 0.365 50 10 ECCAMM COCc1[n-][nH]c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100374997 219097974 /nfs/dbraw/zinc/09/79/74/219097974.db2.gz MPUMXOSQGORUEN-WQLSENKSSA-N -1 1 338.389 0.365 50 10 ECCAMM CCCCCCN1C(=O)[N-]C(=O)C(=CNN2CCN(C)CC2)C1=O ZINC000036496242 213099327 /nfs/dbraw/zinc/09/93/27/213099327.db2.gz PJDHEOQLXWXISM-SEYXRHQNSA-N -1 1 337.424 0.485 50 10 ECCAMM COC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1 ZINC000004676503 210244221 /nfs/dbraw/zinc/24/42/21/210244221.db2.gz ZBSNTQFJKNCGQI-YRNVUSSQSA-N -1 1 334.353 0.495 50 10 ECCAMM O=C1[N-]C(=S)N(C2CC2)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000101067571 219115187 /nfs/dbraw/zinc/11/51/87/219115187.db2.gz VKSKXBMKYKERPF-YRNVUSSQSA-N -1 1 345.380 0.795 50 10 ECCAMM O=C1[N-]C(=S)N(C2CC2)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000002589468 435968920 /nfs/dbraw/zinc/96/89/20/435968920.db2.gz VKSKXBMKYKERPF-XFFZJAGNSA-N -1 1 345.380 0.795 50 10 ECCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000060861228 275022323 /nfs/dbraw/zinc/02/23/23/275022323.db2.gz PSMIWXWLCHVQPK-UHFFFAOYSA-N -1 1 337.273 0.330 50 10 ECCAMM CCOC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1 ZINC000000580695 209671391 /nfs/dbraw/zinc/67/13/91/209671391.db2.gz VSSHNKJEPIHAIW-XYOKQWHBSA-N -1 1 348.380 0.885 50 10 ECCAMM CCOc1cccc(C=C2C(=O)NC(=O)NC2=O)c1OCC(=O)[O-] ZINC000004723952 210259613 /nfs/dbraw/zinc/25/96/13/210259613.db2.gz ROZPNWUVEWTYAB-UHFFFAOYSA-N -1 1 334.284 0.298 50 10 ECCAMM CN(C)c1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(C)c3=O)=NN2)cc1 ZINC000101763598 219162231 /nfs/dbraw/zinc/16/22/31/219162231.db2.gz ZPGSKYTUMDLMEW-NSHDSACASA-N -1 1 329.360 0.284 50 10 ECCAMM O=C([O-])c1cccc(-n2cccc2C=C2C(=O)NC(=O)NC2=O)c1 ZINC000004674671 210242869 /nfs/dbraw/zinc/24/28/69/210242869.db2.gz USVBPJNYZREEAA-UHFFFAOYSA-N -1 1 325.280 0.925 50 10 ECCAMM CCCCN1C(=O)NC(=O)C(=CN[C@H](CCSC)C(=O)[O-])C1=O ZINC000020462011 212133564 /nfs/dbraw/zinc/13/35/64/212133564.db2.gz UCUAATNSIGAMGO-AAXQSMANSA-N -1 1 343.405 0.545 50 10 ECCAMM O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNCCCO ZINC000005829785 435995041 /nfs/dbraw/zinc/99/50/41/435995041.db2.gz JFHPVVJDBYJKSR-ACCUITESSA-N -1 1 337.445 0.976 50 10 ECCAMM CN(C)c1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(C)c3=O)=NN2)cc1 ZINC000101763602 219162210 /nfs/dbraw/zinc/16/22/10/219162210.db2.gz ZPGSKYTUMDLMEW-LLVKDONJSA-N -1 1 329.360 0.284 50 10 ECCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccc(Br)cn1 ZINC000013235726 436062319 /nfs/dbraw/zinc/06/23/19/436062319.db2.gz VTTWHVTUNVCFBA-UHFFFAOYSA-N -1 1 327.163 0.671 50 10 ECCAMM O=C1[N-]C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OC(F)F)C(=O)N1 ZINC000005258468 435985893 /nfs/dbraw/zinc/98/58/93/435985893.db2.gz NJUNAIFMVFSQBR-UHFFFAOYSA-N -1 1 327.199 0.946 50 10 ECCAMM O=C1[N-]C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OC(F)F)C(=O)N1 ZINC000005258468 435985898 /nfs/dbraw/zinc/98/58/98/435985898.db2.gz NJUNAIFMVFSQBR-UHFFFAOYSA-N -1 1 327.199 0.946 50 10 ECCAMM COCCN1C(=O)C(=CNc2ccc3n[nH]cc3c2)C(=O)[N-]C1=S ZINC000105490328 591156757 /nfs/dbraw/zinc/15/67/57/591156757.db2.gz DMADQLCMTXPJCN-DHZHZOJOSA-N -1 1 345.384 0.748 50 10 ECCAMM COC(=O)c1c(C)c(C)sc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000016991824 436097438 /nfs/dbraw/zinc/09/74/38/436097438.db2.gz XGSLUKYCDQQGID-UHFFFAOYSA-N -1 1 339.398 0.978 50 10 ECCAMM COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=S)NC1=O ZINC000004991155 748709032 /nfs/dbraw/zinc/70/90/32/748709032.db2.gz ZGBWOTZUVAOMGT-UHFFFAOYSA-N -1 1 329.337 0.869 50 10 ECCAMM CC[C@@H](C)N1C(=O)C(=CNCCCn2ccnc2)C(=O)[N-]C1=S ZINC000020325493 202038303 /nfs/dbraw/zinc/03/83/03/202038303.db2.gz VCPYPEKSZITYJJ-LWMMSDEHSA-N -1 1 335.433 0.789 50 10 ECCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)cc([N+](=O)[O-])c1O ZINC000096302109 436530693 /nfs/dbraw/zinc/53/06/93/436530693.db2.gz JYRRXPCYOSXJHO-YWEYNIOJSA-N -1 1 335.272 0.791 50 10 ECCAMM Nc1nc2[nH]c(N=Nc3ccc(S(=O)(=O)[O-])cc3)nc2c(=O)[nH]1 ZINC000004430092 435979675 /nfs/dbraw/zinc/97/96/75/435979675.db2.gz WLZVIPJWGHVKJK-ISLYRVAYSA-N -1 1 335.305 0.891 50 10 ECCAMM CCN(CCO)c1ccc(NC=C2C(=O)[N-]C(=S)N(C)C2=O)cc1 ZINC000017783852 436102875 /nfs/dbraw/zinc/10/28/75/436102875.db2.gz ZHPCJTWSSRYJIR-JLHYYAGUSA-N -1 1 348.428 0.674 50 10 ECCAMM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)NC1=O ZINC000020572481 202048562 /nfs/dbraw/zinc/04/85/62/202048562.db2.gz MWTHXJKIZFXYKV-LBPRGKRZSA-N -1 1 342.311 0.003 50 10 ECCAMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OC)c1OC ZINC000004724062 435979417 /nfs/dbraw/zinc/97/94/17/435979417.db2.gz LXHHAOQZEJOQEF-WEVVVXLNSA-N -1 1 336.369 0.969 50 10 ECCAMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C)C2=O)cc([N+](=O)[O-])c1O ZINC000013126825 436060279 /nfs/dbraw/zinc/06/02/79/436060279.db2.gz JYRRXPCYOSXJHO-XBXARRHUSA-N -1 1 335.272 0.791 50 10 ECCAMM COc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)ccc1OCC(=O)[O-] ZINC000015722821 436084438 /nfs/dbraw/zinc/08/44/38/436084438.db2.gz QVVXEIDVTHNWBY-UITAMQMPSA-N -1 1 334.284 0.250 50 10 ECCAMM CCC(=O)Oc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC ZINC000000178767 435950036 /nfs/dbraw/zinc/95/00/36/435950036.db2.gz OVQBSSNSPJHUNA-UHFFFAOYSA-N -1 1 334.353 0.925 50 10 ECCAMM Cc1c(C=C2C(=O)[N-]C(=O)N(C)C2=O)c(=O)[nH]n1-c1ccccc1 ZINC000013786218 436065636 /nfs/dbraw/zinc/06/56/36/436065636.db2.gz KQOKCSKQHNPHCH-XYOKQWHBSA-N -1 1 326.312 0.770 50 10 ECCAMM COCCN1C(=O)C(=CNc2nc(C)cc(C)n2)C(=O)[N-]C1=S ZINC000105490558 591156476 /nfs/dbraw/zinc/15/64/76/591156476.db2.gz IOTOTTFGDHWSJF-JXMROGBWSA-N -1 1 335.389 0.279 50 10 ECCAMM Cn1c2ccc(C=C3C(=O)[N-]C(=S)N(C)C3=O)cc2n(C)c1=O ZINC000004723989 282594824 /nfs/dbraw/zinc/59/48/24/282594824.db2.gz UFHNFUKCCAZBBX-TWGQIWQCSA-N -1 1 330.369 0.134 50 10 ECCAMM CCCCN1C(=O)[N-]C(=O)C(=CNCCCN2CCOCC2)C1=O ZINC000020325387 212119716 /nfs/dbraw/zinc/11/97/16/212119716.db2.gz NHSBYDSBRLJWJB-SEYXRHQNSA-N -1 1 338.408 0.061 50 10 ECCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OC(C)=O ZINC000000483725 435955906 /nfs/dbraw/zinc/95/59/06/435955906.db2.gz LZABEPWFECUTKU-UHFFFAOYSA-N -1 1 334.353 0.925 50 10 ECCAMM O=C1[N-]C(=S)NC(=O)/C1=C/NN1CCCC[C@@H]1c1cccnc1 ZINC000000487562 296355758 /nfs/dbraw/zinc/35/57/58/296355758.db2.gz MPNFDVMQSWTRSX-GFCCVEGCSA-N -1 1 331.401 0.939 50 10 ECCAMM O=C1[N-]C(=S)NC(=O)/C1=C\NN1CCCC[C@@H]1c1cccnc1 ZINC000000487562 296355761 /nfs/dbraw/zinc/35/57/61/296355761.db2.gz MPNFDVMQSWTRSX-GFCCVEGCSA-N -1 1 331.401 0.939 50 10 ECCAMM O=C1[N-]C(=S)NC(=O)C1=CNN1CCCC[C@@H]1c1cccnc1 ZINC000000487562 296355764 /nfs/dbraw/zinc/35/57/64/296355764.db2.gz MPNFDVMQSWTRSX-GFCCVEGCSA-N -1 1 331.401 0.939 50 10 ECCAMM CC[C@H](C)N1C(=O)C(=CNCCCn2ccnc2)C(=O)[N-]C1=S ZINC000020325500 212119556 /nfs/dbraw/zinc/11/95/56/212119556.db2.gz VCPYPEKSZITYJJ-UTEVDWOZSA-N -1 1 335.433 0.789 50 10 ECCAMM Cc1c(C=C2C(=O)[N-]C(=S)NC2=O)c(=O)n(-c2ccccc2)n1C ZINC000000176398 435949674 /nfs/dbraw/zinc/94/96/74/435949674.db2.gz PWJKLCDOAMMSBC-UHFFFAOYSA-N -1 1 342.380 0.399 50 10 ECCAMM CCOC(=O)COc1ccccc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000000176397 435950579 /nfs/dbraw/zinc/95/05/79/435950579.db2.gz WPHDBUWWUWWFGY-UHFFFAOYSA-N -1 1 334.353 0.543 50 10 ECCAMM COCCN1C(=O)C(=CNc2ccc3n[nH]cc3c2)C(=O)[N-]C1=S ZINC000006908267 436007044 /nfs/dbraw/zinc/00/70/44/436007044.db2.gz DMADQLCMTXPJCN-FLIBITNWSA-N -1 1 345.384 0.748 50 10 ECCAMM CCOc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)ccc1OCC(=O)[O-] ZINC000004704470 210253932 /nfs/dbraw/zinc/25/39/32/210253932.db2.gz SGIUQNCHGYXWQF-POHAHGRESA-N -1 1 348.311 0.640 50 10 ECCAMM COc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(OC)c1OC ZINC000004550642 435979565 /nfs/dbraw/zinc/97/95/65/435979565.db2.gz DOKVIBLKSMGQPH-VQHVLOKHSA-N -1 1 336.369 0.969 50 10 ECCAMM COCCN1C(=O)C(=CNc2nc(C)cc(C)n2)C(=O)[N-]C1=S ZINC000006934705 436006146 /nfs/dbraw/zinc/00/61/46/436006146.db2.gz IOTOTTFGDHWSJF-YFHOEESVSA-N -1 1 335.389 0.279 50 10 ECCAMM CCOC(=O)C1CCN(C=C2C(=O)[N-]C(=S)N(CC)C2=O)CC1 ZINC000000465976 258048424 /nfs/dbraw/zinc/04/84/24/258048424.db2.gz PQFFTNWUDRLYRF-PKNBQFBNSA-N -1 1 339.417 0.409 50 10 ECCAMM CC[C@@H](C)N1C(=O)/C(=C\c2cnc(N(C)C)nc2)C(=O)[N-]C1=S ZINC000004891213 280104070 /nfs/dbraw/zinc/10/40/70/280104070.db2.gz JJUQHRUOILKLQQ-NJQKBMNKSA-N -1 1 333.417 0.968 50 10 ECCAMM CCCCN1C(=O)[N-]C(=O)C(=CNCCCN2CCOCC2)C1=O ZINC000101072241 219115649 /nfs/dbraw/zinc/11/56/49/219115649.db2.gz NHSBYDSBRLJWJB-OUKQBFOZSA-N -1 1 338.408 0.061 50 10 ECCAMM CCCCN1C(=O)NC(=O)C(=CN[C@@H](CCSC)C(=O)[O-])C1=O ZINC000020462008 212133612 /nfs/dbraw/zinc/13/36/12/212133612.db2.gz UCUAATNSIGAMGO-DDXVTDLHSA-N -1 1 343.405 0.545 50 10 ECCAMM COc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)ccc1OCC(=O)[O-] ZINC000002284172 435965675 /nfs/dbraw/zinc/96/56/75/435965675.db2.gz QVVXEIDVTHNWBY-WEVVVXLNSA-N -1 1 334.284 0.250 50 10 ECCAMM CCN(CCO)c1ccc(NC=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000100722255 219105192 /nfs/dbraw/zinc/10/51/92/219105192.db2.gz YNWDIKRPOCENOV-UHFFFAOYSA-N -1 1 334.401 0.332 50 10 ECCAMM CCN1C(=O)C(=CNCc2ccc3c(c2)OCO3)C(=O)[N-]C1=S ZINC000005817802 435993905 /nfs/dbraw/zinc/99/39/05/435993905.db2.gz YIWOYMOZOORYER-YFHOEESVSA-N -1 1 333.369 0.652 50 10 ECCAMM CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(C)c1=O ZINC000075279805 436158377 /nfs/dbraw/zinc/15/83/77/436158377.db2.gz ADDBNBREKJVDGF-WQLSENKSSA-N -1 1 340.339 0.894 50 10 ECCAMM CCCCN1C(=O)C(=CNCCCn2ccnc2)C(=O)[N-]C1=S ZINC000020024414 212094709 /nfs/dbraw/zinc/09/47/09/212094709.db2.gz KLOFXXRYQFIQFO-ZRDIBKRKSA-N -1 1 335.433 0.790 50 10 ECCAMM