smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(Cc3ccccc3O)CCN21 ZINC000514289938 556625414 /nfs/dbraw/zinc/62/54/14/556625414.db2.gz QLDHPONJORGGSV-REWPJTCUSA-N 0 1 429.948 2.439 40 10 biogenic,in-vitro IECBMN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000408988038 556910627 /nfs/dbraw/zinc/91/06/27/556910627.db2.gz GRSUQCAQBHWZPB-LDADJPATSA-N 0 1 440.477 2.468 40 10 IECBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1cc(OC)ccc1OC ZINC000408992251 556911870 /nfs/dbraw/zinc/91/18/70/556911870.db2.gz SOAPRUIPNBECHG-UHFFFAOYSA-N 0 1 426.425 2.431 40 10 IECBMN O=C(COc1ccc(Br)cc1C=C1C(=O)NC(=O)NC1=O)Nc1ccccc1 ZINC000409044030 556930055 /nfs/dbraw/zinc/93/00/55/556930055.db2.gz ALYCSJBSVKTOLZ-UHFFFAOYSA-N 0 1 444.241 2.216 40 10 IECBMN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC ZINC000026496118 557472044 /nfs/dbraw/zinc/47/20/44/557472044.db2.gz FGDAKZNJEPYJPS-LFIBNONCSA-N 0 1 430.457 2.432 40 10 IECBMN COc1ccc(N2CCN(C[C@H](O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CC2)cc1 ZINC000253594201 569208960 /nfs/dbraw/zinc/20/89/60/569208960.db2.gz RWTIOPWXXJGZNM-HXOBKFHXSA-N 0 1 445.585 2.261 40 10 IECBMN O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C/c1ccc(O)c(I)c1 ZINC000408691990 556094175 /nfs/dbraw/zinc/09/41/75/556094175.db2.gz APCSQMFIOAMPSJ-YRNVUSSQSA-N 0 1 426.210 2.401 40 10 IECBMN CCOc1cc(Br)c(Br)c(C=C2C(=O)NC(=O)NC2=O)c1O ZINC000016688138 556626083 /nfs/dbraw/zinc/62/60/83/556626083.db2.gz BRCQZMGJPRZVOU-UHFFFAOYSA-N 0 1 434.040 2.065 40 10 IECBMN CCN(CC)c1ccc(CN2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@H](C)C4)nc3C2)c(O)c1 ZINC000072347176 556918239 /nfs/dbraw/zinc/91/82/39/556918239.db2.gz LWMCMKXYLRAPCU-IAGOWNOFSA-N 0 1 441.576 2.494 40 10 IECBMN COc1ccc(N2C(=O)/C(=C/c3cc4c(cc3OC)OCO4)C(=O)NC2=S)c(OC)c1 ZINC000409098397 556954060 /nfs/dbraw/zinc/95/40/60/556954060.db2.gz PUWZPAYVJYZBCV-AWNIVKPZSA-N 0 1 442.449 2.272 40 10 IECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 ZINC000409224431 557018032 /nfs/dbraw/zinc/01/80/32/557018032.db2.gz LJQBWTFEFFHGQO-UHFFFAOYSA-N 0 1 443.843 2.424 40 10 IECBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000409256256 557035000 /nfs/dbraw/zinc/03/50/00/557035000.db2.gz KMRHPHMCWNMMLL-UHFFFAOYSA-N 0 1 437.452 2.469 40 10 IECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000409251612 557037009 /nfs/dbraw/zinc/03/70/09/557037009.db2.gz AQSQNBXPZYSUCG-UHFFFAOYSA-N 0 1 443.843 2.424 40 10 IECBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNc1ccc(I)cc1 ZINC000109636252 569253492 /nfs/dbraw/zinc/25/34/92/569253492.db2.gz KVDWTPJGUSZLPN-JYRVWZFOSA-N 0 1 437.193 2.459 40 10 IECBMN COc1ccc(N2CCN(C[C@@H](O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CC2)cc1 ZINC000019497867 556770287 /nfs/dbraw/zinc/77/02/87/556770287.db2.gz RWTIOPWXXJGZNM-GAJHUEQPSA-N 0 1 445.585 2.261 40 10 IECBMN COc1ccc(N2CCN(C[C@H](O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2)cc1 ZINC000019556558 556799270 /nfs/dbraw/zinc/79/92/70/556799270.db2.gz CNQDUSVWHSVURA-QHCPKHFHSA-N 0 1 445.585 2.263 40 10 IECBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1C ZINC000409265923 557039131 /nfs/dbraw/zinc/03/91/31/557039131.db2.gz VBHVOKXOVMGPKR-UHFFFAOYSA-N 0 1 437.452 2.469 40 10 IECBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1cc(C)ccc1C ZINC000409263646 557041038 /nfs/dbraw/zinc/04/10/38/557041038.db2.gz LWGOVTFJIQXQPS-UHFFFAOYSA-N 0 1 437.452 2.469 40 10 IECBMN CCc1ccc(N(CC(=O)NCc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000216937635 557163903 /nfs/dbraw/zinc/16/39/03/557163903.db2.gz KTRRGMFFDGFNJH-UHFFFAOYSA-N 0 1 444.601 2.083 40 10 IECBMN C[C@@H](C(=O)NCc1ccc(N2CCN(C)CC2)cc1)N(c1cccc(F)c1)S(C)(=O)=O ZINC000220492578 557297655 /nfs/dbraw/zinc/29/76/55/557297655.db2.gz BGCKWOFHCHXERG-KRWDZBQOSA-N 0 1 448.564 2.048 40 10 IECBMN CN1CCN(c2ccc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1 ZINC000225571863 557744613 /nfs/dbraw/zinc/74/46/13/557744613.db2.gz ZNMVICFXYBCWQV-UHFFFAOYSA-N 0 1 442.585 2.153 40 10 IECBMN CN(c1cccc(NC(=S)NCc2ccc(N3CCN(C)CC3)cc2)c1)S(C)(=O)=O ZINC000225776530 557776259 /nfs/dbraw/zinc/77/62/59/557776259.db2.gz TYCHKOPVDZEXRE-UHFFFAOYSA-N 0 1 447.630 2.321 40 10 IECBMN COC(=O)[C@H](C)Oc1c(OC)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000033390113 569259194 /nfs/dbraw/zinc/25/91/94/569259194.db2.gz XQKODWVSKUJYJV-ATTDUZETSA-N 0 1 426.425 2.106 40 10 IECBMN O=C(COc1ccc(Cl)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O)N1CCOCC1 ZINC000033452485 569259255 /nfs/dbraw/zinc/25/92/55/569259255.db2.gz WDRLPPYRACANTP-AQTBWJFISA-N 0 1 441.871 2.039 40 10 IECBMN CCN(CC)c1ccc(CN2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C2)c(O)c1 ZINC000012117763 520894584 /nfs/dbraw/zinc/89/45/84/520894584.db2.gz LWMCMKXYLRAPCU-CALCHBBNSA-N 0 1 441.576 2.494 40 10 IECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1C ZINC000409267570 557039672 /nfs/dbraw/zinc/03/96/72/557039672.db2.gz OAYDKCPFWCHHHE-UHFFFAOYSA-N 0 1 443.843 2.424 40 10 IECBMN CCc1ccccc1N(CC(=O)NCc1ccc(N2CCN(C)CC2)cc1)S(C)(=O)=O ZINC000216934919 557163162 /nfs/dbraw/zinc/16/31/62/557163162.db2.gz OYDVXVGMPSZSNZ-UHFFFAOYSA-N 0 1 444.601 2.083 40 10 IECBMN O=C1NC(=O)C(=Cc2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)C(=O)N1 ZINC000033738216 557809458 /nfs/dbraw/zinc/80/94/58/557809458.db2.gz SIQGJAGPCFKDTD-UHFFFAOYSA-N 0 1 437.397 2.311 40 10 IECBMN COc1ccc(N2CCN(C[C@H](O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CC2)cc1 ZINC000019497868 569226797 /nfs/dbraw/zinc/22/67/97/569226797.db2.gz RWTIOPWXXJGZNM-SBUREZEXSA-N 0 1 445.585 2.261 40 10 IECBMN COc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)cc1 ZINC000409370115 557089293 /nfs/dbraw/zinc/08/92/93/557089293.db2.gz LJEBYEVVKRIQRP-UHFFFAOYSA-N 0 1 429.816 2.116 40 10 IECBMN Cc1cccc(C)c1N(CC(=O)NCc1ccc(N2CCN(C)CC2)cc1)S(C)(=O)=O ZINC000216936434 557163508 /nfs/dbraw/zinc/16/35/08/557163508.db2.gz FSPNMOPHQHRIOO-UHFFFAOYSA-N 0 1 444.601 2.138 40 10 IECBMN CN(CCCC(=O)NCc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000219730303 557265925 /nfs/dbraw/zinc/26/59/25/557265925.db2.gz NTHOXXWNUAKMOC-UHFFFAOYSA-N 0 1 444.601 2.156 40 10 IECBMN CCN1CCN([C@@H](c2nnnn2Cc2ccc3c(c2)OCO3)c2ccc(N(C)C)cc2)CC1 ZINC000022929688 557273937 /nfs/dbraw/zinc/27/39/37/557273937.db2.gz HQZXRZQTMKCQOT-HSZRJFAPSA-N 0 1 449.559 2.243 40 10 IECBMN O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])c(N3CCCCC3)cc2N2CCCCC2)C(=O)N1 ZINC000059419054 557823392 /nfs/dbraw/zinc/82/33/92/557823392.db2.gz PJCHHMMQUNWESY-UHFFFAOYSA-N 0 1 427.461 2.325 40 10 IECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 ZINC000108922697 569253164 /nfs/dbraw/zinc/25/31/64/569253164.db2.gz RJYFFFUKCBHNTI-UHFFFAOYSA-N 0 1 447.806 2.255 40 10 IECBMN CCN1CCN([C@H](c2nnnn2Cc2ccc3c(c2)OCO3)c2ccc(N(C)C)cc2)CC1 ZINC000022929685 521695974 /nfs/dbraw/zinc/69/59/74/521695974.db2.gz HQZXRZQTMKCQOT-QHCPKHFHSA-N 0 1 449.559 2.243 40 10 IECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000409225715 557013743 /nfs/dbraw/zinc/01/37/43/557013743.db2.gz OFBGLIMEOCDGDP-UHFFFAOYSA-N 0 1 429.816 2.116 40 10 IECBMN Cc1cccc(N([C@H](C)C(=O)NCc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1 ZINC000220154494 557283194 /nfs/dbraw/zinc/28/31/94/557283194.db2.gz KPMBPBHLTBYHJI-LJQANCHMSA-N 0 1 444.601 2.218 40 10 IECBMN CC(=O)N1CCCc2cc(S(=O)(=O)NCc3ccc(N4CCN(C)CC4)cc3)ccc21 ZINC000223868340 557523072 /nfs/dbraw/zinc/52/30/72/557523072.db2.gz XVBIADUXTCSTCX-UHFFFAOYSA-N 0 1 442.585 2.216 40 10 IECBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000059498616 557826518 /nfs/dbraw/zinc/82/65/18/557826518.db2.gz WQTVTCKERYYAFP-UHFFFAOYSA-N 0 1 442.340 2.443 40 10 IECBMN COc1ccc(N2CCN(C[C@@H](O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2)cc1 ZINC000019556555 556799288 /nfs/dbraw/zinc/79/92/88/556799288.db2.gz CNQDUSVWHSVURA-HSZRJFAPSA-N 0 1 445.585 2.263 40 10 IECBMN Cc1ccc(N([C@H](C)C(=O)NCc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000216939446 557164274 /nfs/dbraw/zinc/16/42/74/557164274.db2.gz FRDJYFAEKWXTBB-LJQANCHMSA-N 0 1 444.601 2.218 40 10 IECBMN CC[C@@H](C(=O)NCc1ccc(N2CCN(C)CC2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000217015758 557166798 /nfs/dbraw/zinc/16/67/98/557166798.db2.gz CBDNUQJARQXXKF-QFIPXVFZSA-N 0 1 444.601 2.299 40 10 IECBMN C[C@@H](C(=O)NCc1ccc(N2CCN(C)CC2)cc1)N(c1ccccc1F)S(C)(=O)=O ZINC000220324622 557291601 /nfs/dbraw/zinc/29/16/01/557291601.db2.gz LYANQMPJMXVZEL-KRWDZBQOSA-N 0 1 448.564 2.048 40 10 IECBMN C[C@H](C(=O)NCc1ccc(N2CCN(C)CC2)cc1)N(c1ccccc1F)S(C)(=O)=O ZINC000220324690 557291669 /nfs/dbraw/zinc/29/16/69/557291669.db2.gz LYANQMPJMXVZEL-QGZVFWFLSA-N 0 1 448.564 2.048 40 10 IECBMN COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1 ZINC000223866497 557522534 /nfs/dbraw/zinc/52/25/34/557522534.db2.gz XHHNUWUNTLVIJG-UHFFFAOYSA-N 0 1 437.949 2.357 40 10 IECBMN CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(N)=O)c4ccccc34)C(=O)NC2=S)cc1 ZINC000107769248 569251259 /nfs/dbraw/zinc/25/12/59/569251259.db2.gz LKXRVOBAKDOSCR-WOJGMQOQSA-N 0 1 448.504 2.357 40 10 IECBMN Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C(N)=O)cc1 ZINC000108197862 569252602 /nfs/dbraw/zinc/25/26/02/569252602.db2.gz ZQCAEAKNBWGWKE-YBFXNURJSA-N 0 1 432.436 2.448 40 10 IECBMN CCOC(=O)[C@H](C)Oc1c(OC)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000033633348 569259480 /nfs/dbraw/zinc/25/94/80/569259480.db2.gz SZTMAEBSIXXROH-FMNVXAMXSA-N 0 1 440.452 2.496 40 10 IECBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)OC ZINC000033667864 569259649 /nfs/dbraw/zinc/25/96/49/569259649.db2.gz FSUVQFAEXVSKOS-DHDCSXOGSA-N 0 1 441.396 2.007 40 10 IECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OC(=O)c1ccccc1 ZINC000408897308 556883130 /nfs/dbraw/zinc/88/31/30/556883130.db2.gz RIPFTWWFVKDVDJ-UHFFFAOYSA-N 0 1 445.225 2.426 40 10 IECBMN CN1CCN(c2ccc(CNC(=O)c3ccc(NS(C)(=O)=O)c(Cl)c3)cc2)CC1 ZINC000217022752 557167224 /nfs/dbraw/zinc/16/72/24/557167224.db2.gz RQOLQGNZPUXDFQ-UHFFFAOYSA-N 0 1 436.965 2.393 40 10 IECBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1C ZINC000409256202 557035074 /nfs/dbraw/zinc/03/50/74/557035074.db2.gz KFQFCFQLZNRIJP-UHFFFAOYSA-N 0 1 437.452 2.469 40 10 IECBMN COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OCC(N)=O ZINC000409262674 557040888 /nfs/dbraw/zinc/04/08/88/557040888.db2.gz GKPYXRRFZVGUDB-QPEQYQDCSA-N 0 1 445.884 2.044 40 10 IECBMN COc1ccccc1NC(=O)COc1ccc(Cl)cc1C=C1C(=O)NC(=O)NC1=O ZINC000409375449 557087110 /nfs/dbraw/zinc/08/71/10/557087110.db2.gz KVXPIZYXTOMYFA-UHFFFAOYSA-N 0 1 429.816 2.116 40 10 IECBMN Cc1ccc(N([C@@H](C)C(=O)NCc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000216939426 557164217 /nfs/dbraw/zinc/16/42/17/557164217.db2.gz FRDJYFAEKWXTBB-IBGZPJMESA-N 0 1 444.601 2.218 40 10 IECBMN CN1CCN(c2ccc(CNC(=O)c3ccc(NS(C)(=O)=O)cc3Cl)cc2)CC1 ZINC000217022230 557167147 /nfs/dbraw/zinc/16/71/47/557167147.db2.gz WMQJAXNALLIOEP-UHFFFAOYSA-N 0 1 436.965 2.393 40 10 IECBMN COC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)ccc1Cl ZINC000223862695 557522106 /nfs/dbraw/zinc/52/21/06/557522106.db2.gz 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