smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(S(=O)(=O)[N-]C2CCCCC2)c(=O)n(C)c1=O ZINC000005055863 181198754 /nfs/dbraw/zinc/19/87/54/181198754.db2.gz NDMRTDAHSNSXBW-UHFFFAOYSA-N -1 1 301.368 -0.305 50 0 DBAAMM CCOC(=O)CNC(=O)CCCCc1c([O-])nc(N)[nH]c1=O ZINC000005580047 181259672 /nfs/dbraw/zinc/25/96/72/181259672.db2.gz QYXNMWXCGAZCOO-UHFFFAOYSA-N -1 1 312.326 -0.550 50 0 DBAAMM COC(=O)c1ccccc1NC(=O)[C@H](CC(=O)[O-])NCCO ZINC000002146040 374246423 /nfs/dbraw/zinc/24/64/23/374246423.db2.gz SYULAUWHAIOKBX-NSHDSACASA-N -1 1 310.306 -0.163 50 0 biogenic DBAAMM CN1CCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@H]1C(=O)[O-] ZINC000067908021 374667152 /nfs/dbraw/zinc/66/71/52/374667152.db2.gz ITXAZSIYROTFIL-NSHDSACASA-N -1 1 304.306 -0.303 50 0 DBAAMM O=C([O-])CNc1nc(NCC(=O)[O-])[nH+]c(N2CCCCC2)n1 ZINC000000053282 374731305 /nfs/dbraw/zinc/73/13/05/374731305.db2.gz YCTUVITVEWYIAR-UHFFFAOYSA-N -1 1 310.314 -0.145 50 0 DBAAMM O=C(Cc1cc(=O)[n-][nH]c1=O)N1CCC2(CC1)OCCC[C@H]2O ZINC000092028220 374802291 /nfs/dbraw/zinc/80/22/91/374802291.db2.gz BQEDQOZAXAMRAW-LLVKDONJSA-N -1 1 323.349 -0.862 50 0 DBAAMM Cc1nn(CCCNC(=O)Cc2cc(=O)[n-][nH]c2=O)c(C)c1C ZINC000220283086 376645593 /nfs/dbraw/zinc/64/55/93/376645593.db2.gz VBHXYUJKNDTIPT-UHFFFAOYSA-N -1 1 319.365 -0.066 50 0 DBAAMM O=C(c1[nH]nc2c1COCC2)N1CCc2[n-][nH]c(=O)c2CC1 ZINC000244594032 377099268 /nfs/dbraw/zinc/09/92/68/377099268.db2.gz DFIMVJNDMYENFP-UHFFFAOYSA-N -1 1 303.322 -0.260 50 0 DBAAMM COCCn1cnnc1CCNC(=O)Cc1c(C)[n-][nH]c1=O ZINC000299762495 378052244 /nfs/dbraw/zinc/05/22/44/378052244.db2.gz MEZURWHTPHTUDW-UHFFFAOYSA-N -1 1 308.342 -0.849 50 0 DBAAMM Cc1[n-][nH]c(=O)c1CC(=O)N1CCc2c(ncnc2N(C)C)C1 ZINC000299792638 378053276 /nfs/dbraw/zinc/05/32/76/378053276.db2.gz FZYBCENQXXMUTB-UHFFFAOYSA-N -1 1 316.365 -0.005 50 0 DBAAMM CS(=O)(=O)N1CC[N@H+](C2CCOCC2)C[C@@H](C(=O)[O-])C1 ZINC000101654110 378584841 /nfs/dbraw/zinc/58/48/41/378584841.db2.gz SUWFEMMTUQLHSD-SNVBAGLBSA-N -1 1 306.384 -0.557 50 0 DBAAMM Cc1nnc(SCC(=O)NCCc2nc(N)cc(=O)[nH]2)[nH]1 ZINC000584894560 382345379 /nfs/dbraw/zinc/34/53/79/382345379.db2.gz GXFKCTCAZNRWCP-UHFFFAOYSA-N -1 1 309.355 -0.358 50 0 DBAAMM Cn1c(=O)[nH]c([O-])c(C2=NN[C@@H](c3cccc(O)c3)C2)c1=O ZINC000101763779 393411214 /nfs/dbraw/zinc/41/12/14/393411214.db2.gz DZUKJFABEKUOAE-SECBINFHSA-N -1 1 302.290 -0.077 50 0 DBAAMM Cc1cnn([C@H](C)CNC(=O)c2cnc3nc[n-]n3c2=O)c1 ZINC000534582860 334289679 /nfs/dbraw/zinc/28/96/79/334289679.db2.gz BRLUJAPPWAFTKM-SECBINFHSA-N -1 1 301.310 -0.086 50 0 DBAAMM CCN(C)CC(=O)N1C[C@H]2C(=O)N(CC3CC3)C[C@@]2(C(=O)[O-])C1 ZINC000072447829 803785367 /nfs/dbraw/zinc/78/53/67/803785367.db2.gz MGGCHXAWXXEPFW-LRDDRELGSA-N -1 1 323.393 -0.280 50 0 DBAAMM CCOCCn1nc(C)cc1C(=O)N1CCN[C@@H](C(=O)[O-])C1 ZINC000071774447 803785626 /nfs/dbraw/zinc/78/56/26/803785626.db2.gz BFVQDIVJLWVOEH-LLVKDONJSA-N -1 1 310.354 -0.273 50 0 DBAAMM Cn1c(=O)c2ccc(C(=O)[N-]c3nncs3)nc2n(C)c1=O ZINC000024760678 282560278 /nfs/dbraw/zinc/56/02/78/282560278.db2.gz NHHBXBAXYQPYRN-UHFFFAOYSA-N -1 1 318.318 -0.264 50 0 DBAAMM Cn1nnnc1SCCNC(=O)c1cnc(C2CC2)[n-]c1=O ZINC000091691598 193092786 /nfs/dbraw/zinc/09/27/86/193092786.db2.gz VXMBBOVCXPUZRS-UHFFFAOYSA-N -1 1 321.366 -0.307 50 0 DBAAMM CCOC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)[n-]n1 ZINC000021096526 182265355 /nfs/dbraw/zinc/26/53/55/182265355.db2.gz CLYKMDOEZNQMAT-UHFFFAOYSA-N -1 1 302.356 -0.478 50 0 DBAAMM CCOC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)n[n-]1 ZINC000021096526 182265356 /nfs/dbraw/zinc/26/53/56/182265356.db2.gz CLYKMDOEZNQMAT-UHFFFAOYSA-N -1 1 302.356 -0.478 50 0 DBAAMM CCOC(=O)CNC(=O)CSc1nc2[nH]cnc2c(=O)[n-]1 ZINC000021807834 182291729 /nfs/dbraw/zinc/29/17/29/182291729.db2.gz NQVWCKYESDQTDZ-UHFFFAOYSA-N -1 1 311.323 -0.170 50 0 DBAAMM CS(=O)(=O)NCCCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000022471200 182323185 /nfs/dbraw/zinc/32/31/85/182323185.db2.gz FNEXQMJJKTXHLJ-UHFFFAOYSA-N -1 1 324.362 -0.408 50 0 DBAAMM CCN(C[C@H](O)COCCNCc1ccco1)S(=O)(=O)[O-] ZINC000003190334 374468361 /nfs/dbraw/zinc/46/83/61/374468361.db2.gz YASIMFWZFRMAMT-NSHDSACASA-N -1 1 322.383 -0.129 50 0 DBAAMM Cc1ccc2nc(CNC(=O)Cc3cc(=O)[n-][nH]c3=O)cn2c1 ZINC000216449193 376566134 /nfs/dbraw/zinc/56/61/34/376566134.db2.gz NFQTYQPPCKVUGT-UHFFFAOYSA-N -1 1 313.317 -0.122 50 0 DBAAMM Cc1cc(C)n(C2CN(C(=O)Cc3cc(=O)[n-][nH]c3=O)C2)n1 ZINC000219192656 376617990 /nfs/dbraw/zinc/61/79/90/376617990.db2.gz KJKCRDGJYSDYEQ-UHFFFAOYSA-N -1 1 303.322 -0.497 50 0 DBAAMM CO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)Cc1nn2c([n-]1)nc(C)cc2=O ZINC000222895561 376714799 /nfs/dbraw/zinc/71/47/99/376714799.db2.gz SCNBSEQKJPXRGY-UWVGGRQHSA-N -1 1 320.353 -0.874 50 0 DBAAMM Cn1c(=O)[nH]c([O-])c(C2=NN[C@H](c3ccc(O)cc3)C2)c1=O ZINC000101763756 378592745 /nfs/dbraw/zinc/59/27/45/378592745.db2.gz LTTWXOQEIBFLHD-VIFPVBQESA-N -1 1 302.290 -0.077 50 0 DBAAMM CC(C)N1CCN(C(=O)CCN2C[C@H](C(=O)[O-])CC2=O)CC1 ZINC000065403642 184337051 /nfs/dbraw/zinc/33/70/51/184337051.db2.gz AWLNLWMXMNJDDF-GFCCVEGCSA-N -1 1 311.382 -0.138 50 0 DBAAMM Cc1nc2[n-]cnn2c(=O)c1CCC(=O)N[C@@H](CO)C(C)C ZINC000230274343 382640108 /nfs/dbraw/zinc/64/01/08/382640108.db2.gz WCIOQZGWDRRXHW-NSHDSACASA-N -1 1 307.354 -0.208 50 0 DBAAMM C[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccn1 ZINC000008777098 382668559 /nfs/dbraw/zinc/66/85/59/382668559.db2.gz PGEJELIUXKGXJF-VIFPVBQESA-N -1 1 324.362 -0.482 50 0 DBAAMM Cc1csc2nc([O-])c(C(=O)NCCOCCO)c(=O)n12 ZINC000010166687 382695811 /nfs/dbraw/zinc/69/58/11/382695811.db2.gz GMNCQMRNYQOOCZ-UHFFFAOYSA-N -1 1 313.335 -0.491 50 0 DBAAMM O=C([O-])c1ccc(S(=O)(=O)N2CCNC[C@@H](O)C2)cc1 ZINC000097570737 304249868 /nfs/dbraw/zinc/24/98/68/304249868.db2.gz GDAITFVMDGXVHU-SNVBAGLBSA-N -1 1 300.336 -0.660 50 0 DBAAMM O=C([O-])c1cccc(S(=O)(=O)N2CC[NH2+][C@H](C(=O)[O-])C2)c1 ZINC000071771429 304265048 /nfs/dbraw/zinc/26/50/48/304265048.db2.gz CMTNDXPGBBZWEE-JTQLQIEISA-N -1 1 314.319 -0.568 50 0 DBAAMM O=C(NCCCc1nn[n-]n1)[C@H]1Cc2ccccc2C(=O)N1 ZINC000426434558 392547218 /nfs/dbraw/zinc/54/72/18/392547218.db2.gz VCGHZGZUJFSGLP-LLVKDONJSA-N -1 1 300.322 -0.397 50 0 DBAAMM O=C([O-])C[C@H]1CN(C(=O)CCN2CCCO2)C[C@H]1c1c[nH]nn1 ZINC000299801732 665244849 /nfs/dbraw/zinc/24/48/49/665244849.db2.gz YOFLVLNUSFIIAW-WDEREUQCSA-N -1 1 323.353 -0.151 50 0 DBAAMM O=C([O-])C[C@H]1CN(C(=O)CCN2CCCO2)C[C@H]1c1cnn[nH]1 ZINC000299801732 665244850 /nfs/dbraw/zinc/24/48/50/665244850.db2.gz YOFLVLNUSFIIAW-WDEREUQCSA-N -1 1 323.353 -0.151 50 0 DBAAMM CCNC(=O)[C@H]1CCN(Cc2cnc(N(C)CC(=O)[O-])nc2)C1 ZINC001506406982 1019841824 /nfs/dbraw/zinc/84/18/24/1019841824.db2.gz HWBNJUIQOCBYMH-LBPRGKRZSA-N -1 1 321.381 -0.045 50 0 DBAAMM Cn1cc(S(=O)(=O)[N-]Cc2cccs2)c(=O)n(C)c1=O ZINC000004337558 181099264 /nfs/dbraw/zinc/09/92/64/181099264.db2.gz MHRSMAGOQPQTCC-UHFFFAOYSA-N -1 1 315.376 -0.376 50 0 DBAAMM CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(C(=O)c1ccn[nH]1)CC2 ZINC000091416900 193053319 /nfs/dbraw/zinc/05/33/19/193053319.db2.gz CSQLMJVIVHETMM-VIFPVBQESA-N -1 1 306.322 -0.053 50 0 DBAAMM Cn1cc(S(=O)(=O)[N-]CCc2ccccn2)c(=O)n(C)c1=O ZINC000030493944 374430261 /nfs/dbraw/zinc/43/02/61/374430261.db2.gz NGHKTOJVIWEHQH-UHFFFAOYSA-N -1 1 324.362 -1.000 50 0 DBAAMM O=C([O-])c1ccc(S(=O)(=O)N2CCNC[C@H](O)C2)cc1 ZINC000097570736 374872046 /nfs/dbraw/zinc/87/20/46/374872046.db2.gz GDAITFVMDGXVHU-JTQLQIEISA-N -1 1 300.336 -0.660 50 0 DBAAMM CN(C)S(=O)(=O)CCCN1Cc2[nH]cnc2C[C@@H]1C(=O)[O-] ZINC000097601124 374873809 /nfs/dbraw/zinc/87/38/09/374873809.db2.gz DUHHMRYSRMZMMM-LLVKDONJSA-N -1 1 316.383 -0.498 50 0 DBAAMM CN(C)S(=O)(=O)CCCN1Cc2[nH]cnc2C[C@H]1C(=O)[O-] ZINC000097601125 374874953 /nfs/dbraw/zinc/87/49/53/374874953.db2.gz DUHHMRYSRMZMMM-NSHDSACASA-N -1 1 316.383 -0.498 50 0 DBAAMM Cn1cc(-c2noc(C[N-]S(=O)(=O)c3cnn(C)c3)n2)cn1 ZINC000074124830 375210207 /nfs/dbraw/zinc/21/02/07/375210207.db2.gz BOIPBSNFQAAQDL-UHFFFAOYSA-N -1 1 323.338 -0.318 50 0 DBAAMM Cc1nn(C)c(C)c1-c1cc(C(=O)NCc2nn[n-]n2)n(C)n1 ZINC000215175050 376516436 /nfs/dbraw/zinc/51/64/36/376516436.db2.gz DOHIJHMAFYJWPZ-UHFFFAOYSA-N -1 1 315.341 -0.119 50 0 DBAAMM CCn1cc(S(=O)(=O)N2CCC[C@@H](c3nn[n-]n3)C2)cn1 ZINC000169785284 380651751 /nfs/dbraw/zinc/65/17/51/380651751.db2.gz QHSAVPRPXRSPAZ-SECBINFHSA-N -1 1 311.371 -0.016 50 0 DBAAMM Cc1ncc(CO)c([C@H]2N[C@@H](C(=O)[O-])Cc3nc[nH]c32)c1O ZINC000002130266 381096777 /nfs/dbraw/zinc/09/67/77/381096777.db2.gz KLRREKPIQIQROK-BXKDBHETSA-N -1 1 304.306 -0.001 50 0 DBAAMM O=C(Cc1cc(=O)[n-][nH]c1=O)N1CCC[C@@H](c2cc[nH]n2)C1 ZINC000215801998 392830517 /nfs/dbraw/zinc/83/05/17/392830517.db2.gz CRHRNMZJYVNUTQ-SECBINFHSA-N -1 1 303.322 -0.265 50 0 DBAAMM O=C(NCCCc1nn[n-]n1)c1cn(C[C@@H]2CCCO2)nn1 ZINC000072164344 191063938 /nfs/dbraw/zinc/06/39/38/191063938.db2.gz JMJNTXJUXPBYTR-VIFPVBQESA-N -1 1 306.330 -0.667 50 0 DBAAMM CNC(=O)NC(=O)CSc1nc(CC(=O)OC)cc(=O)[n-]1 ZINC000005117684 181205117 /nfs/dbraw/zinc/20/51/17/181205117.db2.gz XNYRJECBEHQMBF-UHFFFAOYSA-N -1 1 314.323 -0.967 50 0 DBAAMM O=C([O-])CCc1cc2n(n1)CCCN(C(=O)[C@H]1CNCCO1)C2 ZINC000072480820 304064218 /nfs/dbraw/zinc/06/42/18/304064218.db2.gz XUCCKAJIVORWPP-CYBMUJFWSA-N -1 1 322.365 -0.379 50 0 DBAAMM COCC(=O)NCCCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000022471192 182323119 /nfs/dbraw/zinc/32/31/19/182323119.db2.gz HSRFLWFOFJGMDS-UHFFFAOYSA-N -1 1 318.333 -0.194 50 0 biogenic DBAAMM CCN(C[C@@H](O)COCCNCc1ccco1)S(=O)(=O)[O-] ZINC000003190336 374468348 /nfs/dbraw/zinc/46/83/48/374468348.db2.gz YASIMFWZFRMAMT-LLVKDONJSA-N -1 1 322.383 -0.129 50 0 DBAAMM O=C(Cc1nnn[n-]1)N1CCN(Cc2ccccc2)C[C@@H](O)C1 ZINC000097323967 374867780 /nfs/dbraw/zinc/86/77/80/374867780.db2.gz OUEMHDWTMWBELJ-CYBMUJFWSA-N -1 1 316.365 -0.553 50 0 DBAAMM O=C([O-])c1n[nH]cc1C[N@@H+]1CCCN([C@H]2COC[C@@H]2O)CC1 ZINC000097756471 374877230 /nfs/dbraw/zinc/87/72/30/374877230.db2.gz VKMDQFCEJYBQDP-RYUDHWBXSA-N -1 1 310.354 -0.625 50 0 DBAAMM Cc1cc(=O)[n-]c(S[C@H](C)C(=O)NCc2nc(N)n[nH]2)n1 ZINC000219292488 376619699 /nfs/dbraw/zinc/61/96/99/376619699.db2.gz IUDFTJVGEVMKGF-ZCFIWIBFSA-N -1 1 309.355 -0.424 50 0 DBAAMM COCCN(C)S(=O)(=O)N1CCN(C(C)(C)C(=O)[O-])CC1 ZINC000530140373 381292368 /nfs/dbraw/zinc/29/23/68/381292368.db2.gz BNQVSWRHEUDDJL-UHFFFAOYSA-N -1 1 323.415 -0.710 50 0 DBAAMM O=C(CCn1cc[n-]c(=O)c1=O)N1CCC[C@@H]1Cn1cccn1 ZINC000071872028 382696741 /nfs/dbraw/zinc/69/67/41/382696741.db2.gz PGWGHMIGFRHUHW-GFCCVEGCSA-N -1 1 317.349 -0.186 50 0 DBAAMM O=C(Nc1nnn[n-]1)[C@@H]1CC(=O)N(CCc2ccc(O)cc2)C1 ZINC000524732382 257214164 /nfs/dbraw/zinc/21/41/64/257214164.db2.gz XPKGURNAZWFDDP-SNVBAGLBSA-N -1 1 316.321 -0.065 50 0 DBAAMM O=C(Nc1nn[n-]n1)[C@@H]1CC(=O)N(CCc2ccc(O)cc2)C1 ZINC000524732382 257214165 /nfs/dbraw/zinc/21/41/65/257214165.db2.gz XPKGURNAZWFDDP-SNVBAGLBSA-N -1 1 316.321 -0.065 50 0 DBAAMM O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1nnn[n-]1 ZINC000334161067 257262629 /nfs/dbraw/zinc/26/26/29/257262629.db2.gz SCAUPERNGZAGOF-MRVPVSSYSA-N -1 1 301.266 -0.721 50 0 DBAAMM O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1nn[n-]n1 ZINC000334161067 257262630 /nfs/dbraw/zinc/26/26/30/257262630.db2.gz SCAUPERNGZAGOF-MRVPVSSYSA-N -1 1 301.266 -0.721 50 0 DBAAMM O=C(NCCCc1nn[n-]n1)[C@@H]1Cc2ccccc2C(=O)N1 ZINC000426434566 392546463 /nfs/dbraw/zinc/54/64/63/392546463.db2.gz VCGHZGZUJFSGLP-NSHDSACASA-N -1 1 300.322 -0.397 50 0 DBAAMM CC(=O)N1CCN(C(=O)CSc2nc(N)cc(=O)[n-]2)CC1 ZINC000016045253 182030657 /nfs/dbraw/zinc/03/06/57/182030657.db2.gz CSVMAZKZTOCDAL-UHFFFAOYSA-N -1 1 311.367 -0.865 50 0 DBAAMM CC1CCC([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1 ZINC000015326975 374372078 /nfs/dbraw/zinc/37/20/78/374372078.db2.gz CAKVALIDVVTTNV-UHFFFAOYSA-N -1 1 315.395 -0.059 50 0 DBAAMM O=C([O-])CN1C[C@H]2OC(=O)N(CCCN3CCOCC3)[C@H]2C1 ZINC000067818647 374665324 /nfs/dbraw/zinc/66/53/24/374665324.db2.gz XRHDRGRFCFAFQN-NWDGAFQWSA-N -1 1 313.354 -0.702 50 0 DBAAMM C[C@@]1(O)CCN(C(=O)c2nc3ccccc3c(=O)[n-]2)C[C@@H]1O ZINC000096148843 374847768 /nfs/dbraw/zinc/84/77/68/374847768.db2.gz 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