smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccccc1)N1CCN(Cc2cccc3c2OCO3)CC1 ZINC000035857936 1097347724 /nfs/dbraw/zinc/34/77/24/1097347724.db2.gz GMFCHNUQZYANMQ-UHFFFAOYSA-N 0 0 339.395 2.765 1 0 EFAFRN CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000040979472 1099976535 /nfs/dbraw/zinc/97/65/35/1099976535.db2.gz ZSSWESIRMABYIE-QPUJVOFHSA-N 0 0 326.245 2.679 1 0 EFAFRN CC(C)(C)OC(=O)N1CCN(Cc2ccc(O)c3ncccc23)CC1 ZINC000095565966 1107836088 /nfs/dbraw/zinc/83/60/88/1107836088.db2.gz UBCLACQHDXIHDC-UHFFFAOYSA-N 0 0 343.427 2.993 1 0 EFAFRN Cc1ccc(C)n1-c1nnc(N2CCC[C@@H](C(=O)NC(C)C)C2)s1 ZINC000006806165 201699202 /nfs/dbraw/zinc/69/92/02/201699202.db2.gz SCIYBNMOUNCOQP-CQSZACIVSA-N 0 0 347.488 2.687 1 0 EFAFRN COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCCCC1 ZINC000007005170 201709517 /nfs/dbraw/zinc/70/95/17/201709517.db2.gz KIDZWBRSHPWCQM-UHFFFAOYSA-N 0 0 336.413 2.833 3 0 EFAFRN COCCCNS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3 ZINC000007003266 201709867 /nfs/dbraw/zinc/70/98/67/201709867.db2.gz BJKXOHNKMFTMFF-UHFFFAOYSA-N 0 0 336.457 2.752 3 0 EFAFRN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(O)cc2)NC(=O)N1 ZINC000004276385 210158296 /nfs/dbraw/zinc/15/82/96/210158296.db2.gz JRMTXOWRWCVGKZ-MRXNPFEDSA-N 0 0 341.342 2.798 1 0 EFAFRN COc1c2ccoc2c(OC[C@@H](O)C(C)(C)OC)c2oc(=O)ccc12 ZINC000008829757 201762943 /nfs/dbraw/zinc/76/29/43/201762943.db2.gz SCGNAXSXMSFZME-GFCCVEGCSA-N 0 0 348.351 2.713 3 0 biogenic,in-vitro EFAFRN CCCn1c2nc(CCC3CCCC3)n(C)c2c(=O)n(CCC)c1=O ZINC000012405384 201845270 /nfs/dbraw/zinc/84/52/70/201845270.db2.gz SFCJYXOCLQJEAL-UHFFFAOYSA-N 0 0 346.475 2.840 1 0 EFAFRN O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccccc1F ZINC000012479141 201850006 /nfs/dbraw/zinc/85/00/06/201850006.db2.gz WCVKLRWSCMJENP-KRWDZBQOSA-N 0 0 349.427 2.599 3 0 EFAFRN COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C ZINC000012480309 201850275 /nfs/dbraw/zinc/85/02/75/201850275.db2.gz FZCCEHCBXHVFLD-GOEBONIOSA-N 0 0 328.412 2.968 3 0 EFAFRN Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(N)c2)o1 ZINC000013473013 201896301 /nfs/dbraw/zinc/89/63/01/201896301.db2.gz IDLFBMFWDHHXSC-UHFFFAOYSA-N 0 0 335.429 2.927 1 0 EFAFRN COc1ccc(-c2nn(CCn3ccnc3)c(=O)c3ccccc32)cc1 ZINC000013600491 201903283 /nfs/dbraw/zinc/90/32/83/201903283.db2.gz RAMISKQFKPTEIV-UHFFFAOYSA-N 0 0 346.390 2.969 1 0 EFAFRN CN(C)c1ccccc1C[S@](=O)c1nccn1-c1ccccn1 ZINC000013746056 201914862 /nfs/dbraw/zinc/91/48/62/201914862.db2.gz UZOKJHNWKHNFEQ-HSZRJFAPSA-N 0 0 326.425 2.641 1 0 EFAFRN CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(F)ccc1-2 ZINC000013828232 201918327 /nfs/dbraw/zinc/91/83/27/201918327.db2.gz FYKBOXHDTLVKDK-ZDUSSCGKSA-N 0 0 343.358 2.867 1 0 EFAFRN COc1cc2c(c(OC)c1O)C(=O)C[C@H](c1ccc3c(c1)OCO3)O2 ZINC000014643959 201939519 /nfs/dbraw/zinc/93/95/19/201939519.db2.gz BGVWSIXPZPCSLV-GFCCVEGCSA-N 0 0 344.319 2.845 1 0 EFAFRN COC(=O)c1c(O)c2ccccc2c2c1[C@H](OC)[C@@H](O)C(C)(C)O2 ZINC000033832518 290978000 /nfs/dbraw/zinc/97/80/00/290978000.db2.gz KUBJNPPCFQQXBA-JKSUJKDBSA-N 0 0 332.352 2.551 1 0 biogenic,in-vitro EFAFRN COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cccc(O)c2)ccc1O ZINC000095099107 290979926 /nfs/dbraw/zinc/97/99/26/290979926.db2.gz GLONOROCDLEPBA-GOEBONIOSA-N 0 0 328.364 2.681 1 0 biogenic,in-vitro EFAFRN COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2cccc(O)c2)cc1O ZINC000038287257 290982271 /nfs/dbraw/zinc/98/22/71/290982271.db2.gz QHLGENRAMKVPQM-GOEBONIOSA-N 0 0 328.364 2.681 1 0 biogenic,in-vitro EFAFRN COc1ccc(C[C@H]2COc3cc(O)cc(O)c3C2=O)cc1OC ZINC000013481888 290982463 /nfs/dbraw/zinc/98/24/63/290982463.db2.gz UDLKMPACHSCDFX-NSHDSACASA-N 0 0 330.336 2.549 1 0 biogenic,in-vitro EFAFRN Cc1nc(NCc2ccccc2)c(C(N)=O)c2c1COC(C)(C)C2 ZINC000020791013 202055000 /nfs/dbraw/zinc/05/50/00/202055000.db2.gz OPCMWRQJPCCJQG-UHFFFAOYSA-N 0 0 325.412 2.952 3 0 EFAFRN Cn1nc(-c2ccccc2F)c2cc(C(=O)N3CCOCC3)sc21 ZINC000020856041 202055702 /nfs/dbraw/zinc/05/57/02/202055702.db2.gz CDAHUHBMIVDBLD-UHFFFAOYSA-N 0 0 345.399 2.913 1 0 EFAFRN Cc1ccccc1C(=O)N1CC(=O)N2CCCc3ccccc3[C@H]2C1 ZINC000026168907 202140038 /nfs/dbraw/zinc/14/00/38/202140038.db2.gz WYNXUILZNLWPGS-LJQANCHMSA-N 0 0 334.419 2.967 1 0 EFAFRN Cc1ccc(C(=O)N2CC(=O)N3CCCc4ccccc4[C@@H]3C2)cc1 ZINC000026178299 202140176 /nfs/dbraw/zinc/14/01/76/202140176.db2.gz WXXMRNMMHCMTAG-IBGZPJMESA-N 0 0 334.419 2.967 1 0 EFAFRN CC1=C([N+](=O)[O-])C(c2ccccc2OC(F)F)C([N+](=O)[O-])=C(C)N1 ZINC000026375894 202141612 /nfs/dbraw/zinc/14/16/12/202141612.db2.gz RIFVPFAVPILSQT-UHFFFAOYSA-N 0 0 341.270 2.991 1 0 EFAFRN CC1(C)OC(=O)C(OC2CCC2)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000026280766 202141953 /nfs/dbraw/zinc/14/19/53/202141953.db2.gz FEOYFLSIRFBESM-UHFFFAOYSA-N 0 0 336.409 2.706 1 0 EFAFRN CC(C)c1nc(-c2ncn3c2CN(C)C(=O)c2c(F)cccc2-3)no1 ZINC000026382067 202142537 /nfs/dbraw/zinc/14/25/37/202142537.db2.gz QMIGDPSMVLTCTM-UHFFFAOYSA-N 0 0 341.346 2.770 1 0 EFAFRN CCOC(=O)n1c2cc(C(=O)N3CCOCC3)oc2c2ccccc21 ZINC000026380749 202142738 /nfs/dbraw/zinc/14/27/38/202142738.db2.gz MHDNZGSVMQENKI-UHFFFAOYSA-N 0 0 342.351 2.865 1 0 EFAFRN CCOCCN(CCOCC)c1ccc(Nn2c(C)ccc2C)nn1 ZINC000026014976 202137209 /nfs/dbraw/zinc/13/72/09/202137209.db2.gz YCTMPVQPJIOAJQ-UHFFFAOYSA-N 0 0 347.463 2.650 1 0 EFAFRN COC(=O)Nc1nc2cc(C(=O)Nc3ccc(F)cc3)ccc2[nH]1 ZINC000026022828 202137243 /nfs/dbraw/zinc/13/72/43/202137243.db2.gz FPMDBZYMNJZARH-UHFFFAOYSA-N 0 0 328.303 2.555 1 0 EFAFRN O[C@@H](c1ccccc1Cl)[C@@](O)(Cn1cncn1)c1ccccc1 ZINC000026006267 202137275 /nfs/dbraw/zinc/13/72/75/202137275.db2.gz ACPLCGSGIGQMOO-DLBZAZTESA-N 0 0 329.787 2.553 1 0 EFAFRN O[C@H](c1ccccc1Cl)[C@@](O)(Cn1cncn1)c1ccc(F)cc1 ZINC000026011119 202137695 /nfs/dbraw/zinc/13/76/95/202137695.db2.gz CYSKPKUZLLBZCA-IAGOWNOFSA-N 0 0 347.777 2.692 1 0 EFAFRN CCOC(=O)c1cnc2c(Br)cnn2c1N(CC)CC ZINC000026485842 202144149 /nfs/dbraw/zinc/14/41/49/202144149.db2.gz LPOCOPLMJLCADW-UHFFFAOYSA-N 0 0 341.209 2.515 1 0 EFAFRN CC(=O)NC[C@H]1CN(c2ccc(Oc3ccccc3)cc2)C(=O)O1 ZINC000026576028 202145091 /nfs/dbraw/zinc/14/50/91/202145091.db2.gz GQJAZXAPNPJMLX-KRWDZBQOSA-N 0 0 326.352 2.940 1 0 EFAFRN CC1(C)Oc2cc(C(F)(F)F)ccc2[C@@H](N2CCCC2=O)[C@@H]1O ZINC000026830448 202148950 /nfs/dbraw/zinc/14/89/50/202148950.db2.gz YGPSQBRCDCKKTD-KGLIPLIRSA-N 0 0 329.318 2.901 1 0 EFAFRN CCC(C)(C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)OCC(C)(C)C ZINC000026949471 202150394 /nfs/dbraw/zinc/15/03/94/202150394.db2.gz OCSBWTBHXMKHCQ-CYBMUJFWSA-N 0 0 325.449 2.962 1 0 EFAFRN COC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)N(C)C ZINC000026944741 202150748 /nfs/dbraw/zinc/15/07/48/202150748.db2.gz USGZLUHMZGNZPZ-GMNCBBECSA-N 0 0 335.403 2.771 1 0 EFAFRN Cc1cc(C)n(C[C@H](C)Nc2nncc(-c3ccc(F)cc3)n2)n1 ZINC000012571027 202153859 /nfs/dbraw/zinc/15/38/59/202153859.db2.gz JTGSQDGDWGPVOE-LBPRGKRZSA-N 0 0 326.379 2.992 1 0 EFAFRN CC(C)[NH2+]Cc1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F ZINC000027323261 202154006 /nfs/dbraw/zinc/15/40/06/202154006.db2.gz OVQWKMVPRQWTGV-UHFFFAOYSA-N 0 0 336.338 2.811 1 0 EFAFRN CC[C@@H](C)C(=O)O[C@H]1[C@@H](O)c2c(ccc3ccc(=O)oc32)OC1(C)C ZINC000027313563 202154152 /nfs/dbraw/zinc/15/41/52/202154152.db2.gz DECHWDSAPGCNDU-PHEKWQANSA-N 0 0 346.379 2.955 1 0 EFAFRN Cc1csc2nc([C@H](C)NC(=O)/C=C/c3cccn3C)oc(=O)c12 ZINC000027519173 202156035 /nfs/dbraw/zinc/15/60/35/202156035.db2.gz KCYKLHNWERQWPY-MLRMMBSGSA-N 0 0 343.408 2.787 1 0 EFAFRN CCCOc1nc(C[C@]2(c3ccccc3)CCCO2)cc(=O)n1C ZINC000027523420 202156521 /nfs/dbraw/zinc/15/65/21/202156521.db2.gz OWOBTKXPXHIKGY-IBGZPJMESA-N 0 0 328.412 2.818 1 0 EFAFRN Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1F ZINC000027875125 202161825 /nfs/dbraw/zinc/16/18/25/202161825.db2.gz PPUTUBLWVKMGMS-UHFFFAOYSA-N 0 0 338.321 2.797 1 0 EFAFRN COc1cc(S(=O)(=O)Oc2ccc(C)cc2)cc(OC)c1OC ZINC000027990803 202162393 /nfs/dbraw/zinc/16/23/93/202162393.db2.gz NNPBUSFWISSJTA-UHFFFAOYSA-N 0 0 338.381 2.789 1 0 EFAFRN CCc1ccc(Nc2ncnn3cc(C(=O)OC)c(C)c23)cc1O ZINC000028122991 202166002 /nfs/dbraw/zinc/16/60/02/202166002.db2.gz LPLSWXDUFUFZMC-UHFFFAOYSA-N 0 0 326.356 2.836 1 0 EFAFRN Cc1nc2c([nH]1)C(=O)N1C[C@@H](C)N=C1N2Cc1ccc(Cl)cc1 ZINC000028223226 202166530 /nfs/dbraw/zinc/16/65/30/202166530.db2.gz UPDMTNOGHJDNLU-SECBINFHSA-N 0 0 329.791 2.592 1 0 EFAFRN CCc1ccc([C@@H](c2sncc2C)N2CCN(CCO)CC2)cc1 ZINC000028256127 202167540 /nfs/dbraw/zinc/16/75/40/202167540.db2.gz RRDJDSIFYGWVGE-SFHVURJKSA-N 0 0 345.512 2.713 1 0 EFAFRN CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc([C@H](C)O)c1 ZINC000028340328 202169312 /nfs/dbraw/zinc/16/93/12/202169312.db2.gz AZXNIAHLDRYTRR-LBPRGKRZSA-N 0 0 328.412 2.596 1 0 EFAFRN O=C(NC1N=NC(=S)S1)c1c(F)c(F)c(F)c(F)c1F ZINC000028524226 202171932 /nfs/dbraw/zinc/17/19/32/202171932.db2.gz GMNZPWFQZYEZQR-UHFFFAOYSA-N 0 0 327.259 2.775 1 0 EFAFRN CO[C@H]1CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C[C@@H]1O ZINC000028567708 202172277 /nfs/dbraw/zinc/17/22/77/202172277.db2.gz RNXGMPDMYPADJI-UUZSYRILSA-N 0 0 336.428 2.720 1 0 EFAFRN COc1ccccc1-c1ccc(-c2cn(CNC(C)=O)oc2=O)cc1 ZINC000028525375 202172407 /nfs/dbraw/zinc/17/24/07/202172407.db2.gz YWNBPZHUQJYKFB-UHFFFAOYSA-N 0 0 338.363 2.878 1 0 EFAFRN COc1ccc(-n2cc(-c3cc(OC)c(OC)c(OC)c3)nn2)cc1 ZINC000028567776 202172618 /nfs/dbraw/zinc/17/26/18/202172618.db2.gz BRDSFEQZJOAWMK-UHFFFAOYSA-N 0 0 341.367 2.969 1 0 EFAFRN O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccco1 ZINC000028572781 202173056 /nfs/dbraw/zinc/17/30/56/202173056.db2.gz GLKYCYCXGFCQDV-GOSISDBHSA-N 0 0 345.358 2.825 1 0 EFAFRN COc1c(C)c(O)c2c(=O)c3c(oc2c1O)[C@@H](O)Oc1ccccc1-3 ZINC000028636760 202173892 /nfs/dbraw/zinc/17/38/92/202173892.db2.gz HHXXBQGRDHVKRB-SFHVURJKSA-N 0 0 342.303 2.572 1 0 EFAFRN CCCNc1ncnc2c1ncn2C[C@@H]1C[C@H](CO)c2ccccc21 ZINC000028635360 202173909 /nfs/dbraw/zinc/17/39/09/202173909.db2.gz LVZGSVPCCCKSKQ-UONOGXRCSA-N 0 0 337.427 2.912 1 0 EFAFRN O=S1(=O)C/C(=C\c2ccccc2)C2=NN[C@@H](c3ccccc3)[C@H]2C1 ZINC000029251424 202184336 /nfs/dbraw/zinc/18/43/36/202184336.db2.gz QSXFBQPXDOAAMY-XPADKHOZSA-N 0 0 338.432 2.815 1 0 EFAFRN O=S1(=O)N=C(Nc2ccccc2F)Nc2c(O)cc(Cl)cc21 ZINC000028822686 202177536 /nfs/dbraw/zinc/17/75/36/202177536.db2.gz HSEBBCWAZOTVEK-UHFFFAOYSA-N 0 0 341.751 2.767 1 0 EFAFRN COC(=O)[C@H]1Cc2c3cc(C)cnc3n(C)c2[C@H](Cc2ccccc2)N1 ZINC000028867743 202178325 /nfs/dbraw/zinc/17/83/25/202178325.db2.gz FVSZSXRRIQFVJT-ZWKOTPCHSA-N 0 0 349.434 2.853 1 0 EFAFRN COC(=O)[C@H]1Cc2c3cccnc3n(C)c2[C@@H](Cc2ccccc2)N1 ZINC000028867583 202178607 /nfs/dbraw/zinc/17/86/07/202178607.db2.gz LGBKUWDPXHNCQB-IAGOWNOFSA-N 0 0 335.407 2.544 1 0 EFAFRN COc1cc2nc3n(c(=O)c2cc1OC)Cc1cc2ccccc2nc1-3 ZINC000028874378 202178639 /nfs/dbraw/zinc/17/86/39/202178639.db2.gz PSDWYAFCXLKALA-UHFFFAOYSA-N 0 0 345.358 2.991 1 0 EFAFRN COC(=O)[C@@H]1Cc2c3cc(C)cnc3[nH]c2[C@H](Cc2ccccc2)N1 ZINC000028867671 202179163 /nfs/dbraw/zinc/17/91/63/202179163.db2.gz GHQGIACGVXFXQU-IRXDYDNUSA-N 0 0 335.407 2.842 1 0 EFAFRN NC(=O)c1cccc(Nc2nccc(Nc3ccc4n[nH]cc4c3)n2)c1 ZINC000028950566 202179683 /nfs/dbraw/zinc/17/96/83/202179683.db2.gz QVGRISFHWIHDLD-UHFFFAOYSA-N 0 0 345.366 2.939 1 0 EFAFRN CCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O ZINC000028950985 202179758 /nfs/dbraw/zinc/17/97/58/202179758.db2.gz NNABMOZOOOJFPS-UHFFFAOYSA-N 0 0 349.195 2.517 1 0 EFAFRN COC(=O)c1cccc(Cn2cnc3c2nc(N)nc3-c2ccco2)c1 ZINC000029048245 202180309 /nfs/dbraw/zinc/18/03/09/202180309.db2.gz FINXTYDWQCXWIZ-UHFFFAOYSA-N 0 0 349.350 2.503 1 0 EFAFRN C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2C1 ZINC000029125801 202181390 /nfs/dbraw/zinc/18/13/90/202181390.db2.gz PPKZBHWXZJUOKQ-GFCCVEGCSA-N 0 0 334.379 2.668 1 0 EFAFRN C[C@]12CC[C@H](O1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 ZINC000029126973 202182005 /nfs/dbraw/zinc/18/20/05/202182005.db2.gz XIPKOONRVCMMEC-OZTPJHRESA-N 0 0 325.286 2.762 1 0 EFAFRN C[C@@H](O)c1c(=O)n(CCO)nc(-c2ccccc2)c1-c1ccccc1 ZINC000029204378 202182896 /nfs/dbraw/zinc/18/28/96/202182896.db2.gz RXYOEMZSMIXOHM-CQSZACIVSA-N 0 0 336.391 2.623 1 0 EFAFRN CCOC(=O)/C=C/c1ccc(OCc2ccccc2)c(C(N)=O)c1 ZINC000029410571 202186896 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