smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1[C@@H](C(=O)N1CCC(CO)(CN(C)C)CC1)N(C)C ZINC000217438252 241251307 /nfs/dbraw/zinc/25/13/07/241251307.db2.gz FJYQMQJCUQWGIO-SFHVURJKSA-N 0 3 347.503 1.760 50 70 EDIAHN Cc1ccn2cc(CNC(=O)CC[C@@H](C)N3CCN(C)CC3)nc2c1 ZINC000218589890 241333000 /nfs/dbraw/zinc/33/30/00/241333000.db2.gz RTMLEWZMYGXAOP-MRXNPFEDSA-N 0 3 343.475 1.675 50 70 EDIAHN NC[C@@H]1CCCN1C(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1 ZINC000160382079 441874833 /nfs/dbraw/zinc/87/48/33/441874833.db2.gz RGSPSCVYMRWXTE-JTQLQIEISA-N 0 3 336.335 1.543 50 70 EDIAHN COc1cccc(CC(=O)N2CCCO[C@H](CN3CCCC3)C2)c1 ZINC000217042748 241233557 /nfs/dbraw/zinc/23/35/57/241233557.db2.gz DWOTXBGWKFNILX-GOSISDBHSA-N 0 3 332.444 1.951 50 70 EDIAHN O=C(NCc1cnc2cnccn12)C1CCN(Cc2ccco2)CC1 ZINC000217772850 241275023 /nfs/dbraw/zinc/27/50/23/241275023.db2.gz RXCZRYDZPFHUOA-UHFFFAOYSA-N 0 3 339.399 1.851 50 70 EDIAHN O=C(CN1CCOC1=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2 ZINC000217168448 241239401 /nfs/dbraw/zinc/23/94/01/241239401.db2.gz MKRLTGYUPLXJEJ-SJORKVTESA-N 0 3 343.427 1.562 50 70 EDIAHN C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCC[C@H]1CN ZINC000160221960 441866377 /nfs/dbraw/zinc/86/63/77/441866377.db2.gz MMDGYMGSRZFAMD-YPMHNXCESA-N 0 3 328.409 1.185 50 70 EDIAHN CN(CCN1CCC2(CC1)NC(=O)N(C)C2=O)Cc1ccc(F)cc1 ZINC000161202668 441971455 /nfs/dbraw/zinc/97/14/55/441971455.db2.gz RWEPAJKURSAKGR-UHFFFAOYSA-N 0 3 348.422 1.274 50 70 EDIAHN CN(C)CCO[C@@H]1COCC[C@H]1NC(=O)c1ccc2ncccc2c1 ZINC000218267648 241309754 /nfs/dbraw/zinc/30/97/54/241309754.db2.gz ZZBZJVLZEJQNDJ-QZTJIDSGSA-N 0 3 343.427 1.700 50 70 EDIAHN CS(=O)(=O)c1cc(C(=O)N2CC[C@@H](N)C2)c(Cl)cc1Cl ZINC000160198230 441865523 /nfs/dbraw/zinc/86/55/23/441865523.db2.gz PPWYMDKJFIHVMZ-SSDOTTSWSA-N 0 3 337.228 1.570 50 70 EDIAHN Cc1cccc(N2CCN(CCC(=O)N(C)Cc3ncc[nH]3)CC2)c1 ZINC000217754239 241273513 /nfs/dbraw/zinc/27/35/13/241273513.db2.gz OWAYTMSKRMKAFD-UHFFFAOYSA-N 0 3 341.459 1.889 50 70 EDIAHN CN(C)[C@H]1CCN(CC(=O)NCCc2cnn(-c3ccccc3)c2)C1 ZINC000218711838 241340340 /nfs/dbraw/zinc/34/03/40/241340340.db2.gz AJQJIWLUGHGWHZ-SFHVURJKSA-N 0 3 341.459 1.167 50 70 EDIAHN Cc1ccc(N2CCC(N[C@@H]3COCC[C@@H]3OCC(N)=O)CC2)cc1 ZINC000218405876 443058366 /nfs/dbraw/zinc/05/83/66/443058366.db2.gz XNERTTFHLSJHQQ-MSOLQXFVSA-N 0 3 347.459 1.213 50 70 EDIAHN CSCc1nc(CNC(=O)C[C@H]2CN(C)CCN2C)cs1 ZINC000217743594 241272752 /nfs/dbraw/zinc/27/27/52/241272752.db2.gz QMLXRKWLOGKWKC-LBPRGKRZSA-N 0 3 328.507 1.258 50 70 EDIAHN Cc1nonc1CC(=O)N1CCCN(C2Cc3ccccc3C2)CC1 ZINC000217081500 241236808 /nfs/dbraw/zinc/23/68/08/241236808.db2.gz NXAPATZCQHJRET-UHFFFAOYSA-N 0 3 340.427 1.622 50 70 EDIAHN O=C(CCn1cnnn1)NC[C@H](c1ccccc1)N1CCCCC1 ZINC000217034932 485736484 /nfs/dbraw/zinc/73/64/84/485736484.db2.gz DZMCDONASMBAFF-MRXNPFEDSA-N 0 3 328.420 1.407 50 70 EDIAHN CN1CCN(C)[C@@H](CC(=O)N2CCC(O)(c3ccc(F)cc3)CC2)C1 ZINC000216924400 241222788 /nfs/dbraw/zinc/22/27/88/241222788.db2.gz HUGQYCDMMCYQFW-KRWDZBQOSA-N 0 3 349.450 1.272 50 70 EDIAHN CN(C)CCO[C@@H]1COCC[C@H]1NC(=O)CCc1cc(Cl)no1 ZINC000218609704 241335421 /nfs/dbraw/zinc/33/54/21/241335421.db2.gz DSIKLOGQDDCRQP-CHWSQXEVSA-N 0 3 345.827 1.113 50 70 EDIAHN OCc1cc2n(n1)CCN(CCc1nc3ccc(Cl)cc3[nH]1)C2 ZINC000217140760 241239522 /nfs/dbraw/zinc/23/95/22/241239522.db2.gz KJQLUVRLAYDCCJ-UHFFFAOYSA-N 0 3 331.807 1.963 50 70 EDIAHN CC(=O)Nc1cccc(C(=O)N2CCCO[C@@H](CN3CCCC3)C2)c1 ZINC000217906951 277084661 /nfs/dbraw/zinc/08/46/61/277084661.db2.gz CFPYSSVNADDPAY-SFHVURJKSA-N 0 3 345.443 1.972 50 70 EDIAHN CN(C)C[C@@]1(O)CCCN(C(=O)c2cccc(N3CCOCC3)c2)C1 ZINC000217538487 241257385 /nfs/dbraw/zinc/25/73/85/241257385.db2.gz XMNKERUYFZLRHK-IBGZPJMESA-N 0 3 347.459 1.052 50 70 EDIAHN CN(C)C[C@@H](O)c1cc2n(n1)CCCN(CCc1ccccc1)C2 ZINC000218048542 241293885 /nfs/dbraw/zinc/29/38/85/241293885.db2.gz FALAMRXLFDEKFT-LJQANCHMSA-N 0 3 328.460 1.927 50 70 EDIAHN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)Cc1nc2ccc(Cl)cc2[nH]1 ZINC000218312680 241313832 /nfs/dbraw/zinc/31/38/32/241313832.db2.gz MRDXQHQZDGTPLU-ITDAGMBRSA-N 0 3 348.834 1.593 50 70 EDIAHN COCCN1CC[C@@H](CN(C)C(=O)c2cc(C(C)C)nc(N)n2)C1 ZINC000217351778 285053302 /nfs/dbraw/zinc/05/33/02/285053302.db2.gz GOVNSTBFDXXECW-ZDUSSCGKSA-N 0 3 335.452 1.223 50 70 EDIAHN O=C(CCn1cncn1)N1C[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2 ZINC000217187950 241241475 /nfs/dbraw/zinc/24/14/75/241241475.db2.gz NBHXSHVBBRCPQS-MSOLQXFVSA-N 0 3 339.443 1.791 50 70 EDIAHN C[C@@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCC[C@H]1CN ZINC000160221874 225363089 /nfs/dbraw/zinc/36/30/89/225363089.db2.gz MMDGYMGSRZFAMD-AAEUAGOBSA-N 0 3 328.409 1.185 50 70 EDIAHN O[C@H]1CN(c2cnc3ccccc3n2)CCN(C2CCOCC2)C1 ZINC000217781301 241274999 /nfs/dbraw/zinc/27/49/99/241274999.db2.gz OPCCATZZUYGYKA-OAHLLOKOSA-N 0 3 328.416 1.292 50 70 EDIAHN Cn1cnc2cc(C(=O)N3C[C@H]4CC[C@@H]3CN(C)C4)ccc2c1=O ZINC000217748325 279388424 /nfs/dbraw/zinc/38/84/24/279388424.db2.gz SYAYZSVNTVBFEC-GXTWGEPZSA-N 0 3 326.400 1.100 50 70 EDIAHN Cc1cc(C)nc(N[C@H](Cc2ccccc2)C(=O)NCCN(C)C)n1 ZINC000218174610 241304402 /nfs/dbraw/zinc/30/44/02/241304402.db2.gz CFBLSQCIAUDDJF-QGZVFWFLSA-N 0 3 341.459 1.794 50 70 EDIAHN CN(C)C[C@]1(O)CCCN(C(=O)c2cccc(N3CCOCC3)c2)C1 ZINC000217538562 535976195 /nfs/dbraw/zinc/97/61/95/535976195.db2.gz XMNKERUYFZLRHK-LJQANCHMSA-N 0 3 347.459 1.052 50 70 EDIAHN Cc1cc(F)ccc1CC(=O)N[C@@H]1CCOC[C@H]1OCCN(C)C ZINC000218472178 241323899 /nfs/dbraw/zinc/32/38/99/241323899.db2.gz SQMLRSPFSGDIIQ-IAGOWNOFSA-N 0 3 338.423 1.529 50 70 EDIAHN CN(C)[C@@H]1CCN(CC(=O)N(C)Cc2nc3ccccc3n2C)C1 ZINC000218693672 241339867 /nfs/dbraw/zinc/33/98/67/241339867.db2.gz FDDNDQBMYNDCDI-CQSZACIVSA-N 0 3 329.448 1.168 50 70 EDIAHN Cc1ccc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCCN(C)C)s1 ZINC000218428583 241321387 /nfs/dbraw/zinc/32/13/87/241321387.db2.gz CAQJBYKYPFPIQS-CHWSQXEVSA-N 0 3 348.490 1.071 50 70 EDIAHN COCCN1CC[C@@]2(CN(CCCCF)CCN2C)CCC1=O ZINC000216847763 485728946 /nfs/dbraw/zinc/72/89/46/485728946.db2.gz BVQVOWFOAYZANG-QGZVFWFLSA-N 0 3 329.460 1.381 50 70 EDIAHN CC(=O)N1CCC(N2CCN(Cc3ccsc3)C[C@@H](O)C2)CC1 ZINC000217508147 241254285 /nfs/dbraw/zinc/25/42/85/241254285.db2.gz BYWOFGUBGRFLGG-QGZVFWFLSA-N 0 3 337.489 1.238 50 70 EDIAHN OCc1cc2n(n1)CCCN(C1CCN(Cc3ccccn3)CC1)C2 ZINC000217152415 241238754 /nfs/dbraw/zinc/23/87/54/241238754.db2.gz BPOYBUPJHJGLRG-UHFFFAOYSA-N 0 3 341.459 1.641 50 70 EDIAHN CCN1CCC[C@H]1CNC(=O)c1c(C)cc(C)n(CCOC)c1=O ZINC000218541317 241331226 /nfs/dbraw/zinc/33/12/26/241331226.db2.gz CHNHNZHNXNXGBF-HNNXBMFYSA-N 0 3 335.448 1.326 50 70 EDIAHN O[C@H]1[C@@H]2CC[C@H]1CN(Cc1ccc(OCCN3CCOCC3)cc1)C2 ZINC000217475830 241252744 /nfs/dbraw/zinc/25/27/44/241252744.db2.gz BZTIQVKOXJXYNA-RUYXUALKSA-N 0 3 346.471 1.600 50 70 EDIAHN CN(C)C[C@@H](O)c1cc2n(n1)CCCN(Cc1nccn1C1CC1)C2 ZINC000218328539 241316272 /nfs/dbraw/zinc/31/62/72/241316272.db2.gz DSNWZESKRJFQKV-QGZVFWFLSA-N 0 3 344.463 1.415 50 70 EDIAHN CN1CCC(CNC(=O)c2ccc(=O)[nH]c2)(c2ccccc2)CC1 ZINC000216966972 241230008 /nfs/dbraw/zinc/23/00/08/241230008.db2.gz HWFARLBAZZDYCL-UHFFFAOYSA-N 0 3 325.412 1.768 50 70 EDIAHN Cc1c(C)c(C)c(S(=O)(=O)NC[C@](C)(O)CN(C)C)c(C)c1C ZINC000161479169 442002991 /nfs/dbraw/zinc/00/29/91/442002991.db2.gz QYBHQKPXYVXJGF-KRWDZBQOSA-N 0 3 342.505 1.820 50 70 EDIAHN Cc1ncsc1CCN(C)C(=O)CC[C@@H](C)N1CCN(C)CC1 ZINC000218524373 241328931 /nfs/dbraw/zinc/32/89/31/241328931.db2.gz NLYXWVRQOKHOSU-CQSZACIVSA-N 0 3 338.521 1.869 50 70 EDIAHN Cc1ccc(O)c(CN2CCCC[C@H]2CCNS(C)(=O)=O)n1 ZINC000159390509 206242841 /nfs/dbraw/zinc/24/28/41/206242841.db2.gz FPKJXZZWZMDKFJ-ZDUSSCGKSA-N 0 3 327.450 1.389 50 70 EDIAHN C[C@@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1CN ZINC000160221675 441866761 /nfs/dbraw/zinc/86/67/61/441866761.db2.gz MMDGYMGSRZFAMD-WCQYABFASA-N 0 3 328.409 1.185 50 70 EDIAHN OCc1cc2n(n1)CCCN(C1CCN(Cc3ccco3)CC1)C2 ZINC000216957430 241228081 /nfs/dbraw/zinc/22/80/81/241228081.db2.gz FHINTOKVFZWAQW-UHFFFAOYSA-N 0 3 330.432 1.839 50 70 EDIAHN COCCN1CC[C@H](CN(C)C(=O)c2cc(C(C)C)nc(N)n2)C1 ZINC000217351863 285056878 /nfs/dbraw/zinc/05/68/78/285056878.db2.gz GOVNSTBFDXXECW-CYBMUJFWSA-N 0 3 335.452 1.223 50 70 EDIAHN COc1ccc([C@@H](NC(=O)C(C)(C)N2CCCC2)C2CC(O)C2)cn1 ZINC000218634352 241334835 /nfs/dbraw/zinc/33/48/35/241334835.db2.gz GCFZEAFDZZTGMO-VMBOVVBDSA-N 0 3 347.459 1.893 50 70 EDIAHN CN(C)[C@H]1CCN(CC(=O)NCCCc2nc3ccccc3o2)C1 ZINC000218525964 241328063 /nfs/dbraw/zinc/32/80/63/241328063.db2.gz RYPUMLPYLKBJGF-AWEZNQCLSA-N 0 3 330.432 1.513 50 70 EDIAHN COC1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 ZINC000217789021 443057575 /nfs/dbraw/zinc/05/75/75/443057575.db2.gz GYVSOMZIZBQCIT-UHFFFAOYSA-N 0 3 338.473 1.951 50 70 EDIAHN O[C@H]1CN(Cc2ccc3c(c2)OCO3)CCN(c2ccncc2)C1 ZINC000217460148 241250326 /nfs/dbraw/zinc/25/03/26/241250326.db2.gz FWTSDROFUYBGQU-INIZCTEOSA-N 0 3 327.384 1.493 50 70 EDIAHN Cc1nc([C@@H]2CCCN(Cc3cnc(N4CCOCC4)s3)C2)n[nH]1 ZINC000217696008 241270459 /nfs/dbraw/zinc/27/04/59/241270459.db2.gz MTYSXQISVQDYAJ-CYBMUJFWSA-N 0 3 348.476 1.786 50 70 EDIAHN Cc1n[nH]c([C@@H]2CCCN(Cc3cnc(N4CCOCC4)s3)C2)n1 ZINC000217696008 241270467 /nfs/dbraw/zinc/27/04/67/241270467.db2.gz MTYSXQISVQDYAJ-CYBMUJFWSA-N 0 3 348.476 1.786 50 70 EDIAHN Cc1nnc([C@@H]2CCCN(Cc3cnc(N4CCOCC4)s3)C2)[nH]1 ZINC000217696008 241270477 /nfs/dbraw/zinc/27/04/77/241270477.db2.gz MTYSXQISVQDYAJ-CYBMUJFWSA-N 0 3 348.476 1.786 50 70 EDIAHN Cc1ccn2cc(CNC(=O)CC[C@H](C)N3CCN(C)CC3)nc2c1 ZINC000218589954 241333325 /nfs/dbraw/zinc/33/33/25/241333325.db2.gz RTMLEWZMYGXAOP-INIZCTEOSA-N 0 3 343.475 1.675 50 70 EDIAHN C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1CN ZINC000160221777 225362976 /nfs/dbraw/zinc/36/29/76/225362976.db2.gz MMDGYMGSRZFAMD-DGCLKSJQSA-N 0 3 328.409 1.185 50 70 EDIAHN CN(C)C[C@H](O)c1cc2n(n1)CCCN(CCc1ccccc1)C2 ZINC000218048625 535957166 /nfs/dbraw/zinc/95/71/66/535957166.db2.gz FALAMRXLFDEKFT-IBGZPJMESA-N 0 3 328.460 1.927 50 70 EDIAHN O=C(/C=C/c1ccc2c(c1)CCO2)NC[C@@H](O)CN1CCCCC1 ZINC000160402658 441877325 /nfs/dbraw/zinc/87/73/25/441877325.db2.gz FGUIPBMMJLGVFM-QQOXCAACSA-N 0 3 330.428 1.598 50 70 EDIAHN CC(=O)Nc1cccc(C(=O)N2CCCO[C@H](CN3CCCC3)C2)c1 ZINC000217907011 277084621 /nfs/dbraw/zinc/08/46/21/277084621.db2.gz CFPYSSVNADDPAY-GOSISDBHSA-N 0 3 345.443 1.972 50 70 EDIAHN CCc1nccc(CN2CCCn3nc([C@H](O)CN(C)C)cc3C2)n1 ZINC000218520802 241327801 /nfs/dbraw/zinc/32/78/01/241327801.db2.gz SSWHVYDUXPKAEM-QGZVFWFLSA-N 0 3 344.463 1.236 50 70 EDIAHN Cn1cnnc1CCNC(=O)C1(c2ccccc2)CCN(C)CC1 ZINC000218569207 241332984 /nfs/dbraw/zinc/33/29/84/241332984.db2.gz ZOMQNFXHCYHPJT-UHFFFAOYSA-N 0 3 327.432 1.137 50 70 EDIAHN Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)NCCN(C)C)n1 ZINC000218174530 241303381 /nfs/dbraw/zinc/30/33/81/241303381.db2.gz CFBLSQCIAUDDJF-KRWDZBQOSA-N 0 3 341.459 1.794 50 70 EDIAHN CN(C)[C@@H]1CCN(CC(=O)NCCc2cnn(-c3ccccc3)c2)C1 ZINC000218711767 241340456 /nfs/dbraw/zinc/34/04/56/241340456.db2.gz AJQJIWLUGHGWHZ-GOSISDBHSA-N 0 3 341.459 1.167 50 70 EDIAHN CNc1cc(C)nc(N2CCN(Cc3ccccc3)C[C@@H](O)C2)n1 ZINC000217426030 241249265 /nfs/dbraw/zinc/24/92/65/241249265.db2.gz MLWKDSVPCWSWFD-MRXNPFEDSA-N 0 3 327.432 1.510 50 70 EDIAHN COc1cc(Cl)cc(CN2CCN3CCN(C)C[C@@H]3C2)c1OC ZINC000216920174 241224126 /nfs/dbraw/zinc/22/41/26/241224126.db2.gz HUQXBGAUQOLQDS-OAHLLOKOSA-N 0 3 339.867 1.789 50 70 EDIAHN O=C(CSCCN1CCCC1)NCc1nc(-c2cccnc2)no1 ZINC000218760064 241343998 /nfs/dbraw/zinc/34/39/98/241343998.db2.gz NHWIAXLCAFLNFT-UHFFFAOYSA-N 0 3 347.444 1.577 50 70 EDIAHN Cc1ncsc1CCC(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCC1 ZINC000218470554 241324837 /nfs/dbraw/zinc/32/48/37/241324837.db2.gz FJPDEYJVZAQYKT-VJUNAUMWSA-N 0 3 335.473 1.752 50 70 EDIAHN