smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC(=O)NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1Br ZINC000003381291 194309548 /nfs/dbraw/zinc/30/95/48/194309548.db2.gz VYWJSBCNWOTBQJ-SSDOTTSWSA-N 0 1 472.264 0.783 50 0 JCAAMN CCNC(=O)NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1Br ZINC000003381293 194309557 /nfs/dbraw/zinc/30/95/57/194309557.db2.gz VYWJSBCNWOTBQJ-ZETCQYMHSA-N 0 1 472.264 0.783 50 0 JCAAMN O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O)N1CCOCC1 ZINC000003958721 194367527 /nfs/dbraw/zinc/36/75/27/194367527.db2.gz NKHLOWKQRUQANL-UHFFFAOYSA-N 0 1 463.512 0.528 50 0 JCAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)n1 ZINC000006199019 524590372 /nfs/dbraw/zinc/59/03/72/524590372.db2.gz YALXKWHXJCLRHH-UHFFFAOYSA-N 0 1 498.525 0.280 50 0 JCAAMN COC(CNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O)OC ZINC000006296533 562937199 /nfs/dbraw/zinc/93/71/99/562937199.db2.gz RSAMJSDEOFTKKL-UHFFFAOYSA-N 0 1 481.527 0.404 50 0 JCAAMN COCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O ZINC000006296539 562937191 /nfs/dbraw/zinc/93/71/91/562937191.db2.gz IKKXSVXBKHHEFE-UHFFFAOYSA-N 0 1 465.528 0.822 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2)CC1 ZINC000008744168 554647266 /nfs/dbraw/zinc/64/72/66/554647266.db2.gz WRHCQDIIZGGDPJ-HNNXBMFYSA-N 0 1 462.938 0.659 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2)CC1 ZINC000008744169 554647094 /nfs/dbraw/zinc/64/70/94/554647094.db2.gz WRHCQDIIZGGDPJ-OAHLLOKOSA-N 0 1 462.938 0.659 50 0 JCAAMN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000008790197 554683241 /nfs/dbraw/zinc/68/32/41/554683241.db2.gz KCISTTKKOUVKBR-OKKOYFSCSA-N 0 1 457.435 0.488 50 0 biogenic JCAAMN Nc1cc(N)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)n1 ZINC000008893714 554782602 /nfs/dbraw/zinc/78/26/02/554782602.db2.gz WMANXMPCCLNPBS-UHFFFAOYSA-N 0 1 493.615 0.993 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nnnn2-c2ccccc2)CC1 ZINC000009001553 554859423 /nfs/dbraw/zinc/85/94/23/554859423.db2.gz JCFTXAPZPMOPSV-UHFFFAOYSA-N 0 1 496.601 0.723 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc(C)cc(C)n2)CC1 ZINC000009001555 554859411 /nfs/dbraw/zinc/85/94/11/554859411.db2.gz QOBJWFDNRCPEKR-UHFFFAOYSA-N 0 1 458.592 0.775 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)CC1 ZINC000009088855 554890235 /nfs/dbraw/zinc/89/02/35/554890235.db2.gz KWHKBWHKUTTZSA-UHFFFAOYSA-N 0 1 482.574 0.333 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nnc(C)s2)CC1 ZINC000009243289 555018257 /nfs/dbraw/zinc/01/82/57/555018257.db2.gz RNRRJTIFXAUMPC-UHFFFAOYSA-N 0 1 450.594 0.528 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)CC1 ZINC000009280837 555049421 /nfs/dbraw/zinc/04/94/21/555049421.db2.gz HZJROAKXRAQFLM-UHFFFAOYSA-N 0 1 496.601 0.344 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2C)CC1 ZINC000009290997 521700613 /nfs/dbraw/zinc/70/06/13/521700613.db2.gz MLDVOMAVYNFFNO-KRWDZBQOSA-N 0 1 456.547 0.324 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccccc2C)CC1 ZINC000009290999 521700786 /nfs/dbraw/zinc/70/07/86/521700786.db2.gz MLDVOMAVYNFFNO-QGZVFWFLSA-N 0 1 456.547 0.324 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2cccc(C)c2)CC1 ZINC000009291175 521700990 /nfs/dbraw/zinc/70/09/90/521700990.db2.gz JXSCXCHMDGSMIB-KRWDZBQOSA-N 0 1 456.547 0.324 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2cccc(C)c2)CC1 ZINC000009291176 521700846 /nfs/dbraw/zinc/70/08/46/521700846.db2.gz JXSCXCHMDGSMIB-QGZVFWFLSA-N 0 1 456.547 0.324 50 0 JCAAMN Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)CC2)cc1C(N)=O ZINC000009379265 555141398 /nfs/dbraw/zinc/14/13/98/555141398.db2.gz UHKOJXFNHMFWRF-UHFFFAOYSA-N 0 1 488.614 0.915 50 0 JCAAMN Cn1c2ncn(CCCC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2c(=O)n(C)c1=O ZINC000009416032 555183603 /nfs/dbraw/zinc/18/36/03/555183603.db2.gz NVTZJLPRONRNBU-UHFFFAOYSA-N 0 1 498.525 0.443 50 0 JCAAMN CN1CCN(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 ZINC000009425013 555189980 /nfs/dbraw/zinc/18/99/80/555189980.db2.gz QWWYLVGUVGBLRN-UHFFFAOYSA-N 0 1 462.352 0.819 50 0 JCAAMN Cn1c(NN2CCN(C)CC2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C ZINC000009464731 555237747 /nfs/dbraw/zinc/23/77/47/555237747.db2.gz PGZPGTOFDIHHNT-UHFFFAOYSA-N 0 1 462.352 0.819 50 0 JCAAMN NC(=O)c1nn(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(=O)c2ccccc21 ZINC000009467958 555246158 /nfs/dbraw/zinc/24/61/58/555246158.db2.gz FFMIARFRZDMQMX-UHFFFAOYSA-N 0 1 479.478 0.725 50 0 JCAAMN O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009477427 555258117 /nfs/dbraw/zinc/25/81/17/555258117.db2.gz ZDWUBPAOIAYMPT-UHFFFAOYSA-N 0 1 450.502 0.484 50 0 JCAAMN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc2c(c1)OCCO2 ZINC000009493344 555275094 /nfs/dbraw/zinc/27/50/94/555275094.db2.gz AFLCZEQIFAPQSV-UHFFFAOYSA-N 0 1 456.498 0.985 50 0 JCAAMN C[C@]1(NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CCS(=O)(=O)C1 ZINC000009506742 555290172 /nfs/dbraw/zinc/29/01/72/555290172.db2.gz AITMFRQTXDFMFF-NRFANRHFSA-N 0 1 465.597 0.840 50 0 JCAAMN COC(=O)c1sc(S(=O)(=O)NCC(=O)OCC(=O)NCC(F)(F)F)c(C(=O)OC)c1C ZINC000009545932 555339305 /nfs/dbraw/zinc/33/93/05/555339305.db2.gz WHXMOULWEKSEBZ-UHFFFAOYSA-N 0 1 490.434 0.130 50 0 JCAAMN CCOC(=O)N1CCN(C(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)CC1 ZINC000009599484 555419549 /nfs/dbraw/zinc/41/95/49/555419549.db2.gz XYCOKPKFUSTNLT-UHFFFAOYSA-N 0 1 450.477 0.590 50 0 JCAAMN CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1 ZINC000009613108 194819278 /nfs/dbraw/zinc/81/92/78/194819278.db2.gz RIBLZOXSNOQZTG-OAHLLOKOSA-N 0 1 477.495 0.378 50 0 JCAAMN COc1ccc([C@H](CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)N2CCCCC2)cc1 ZINC000009646843 555360172 /nfs/dbraw/zinc/36/01/72/555360172.db2.gz UTDKMZSOIIWFLJ-SFHVURJKSA-N 0 1 454.531 0.786 50 0 JCAAMN COc1ccc([C@@H](CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)N2CCCCC2)cc1 ZINC000009646846 555360293 /nfs/dbraw/zinc/36/02/93/555360293.db2.gz UTDKMZSOIIWFLJ-GOSISDBHSA-N 0 1 454.531 0.786 50 0 JCAAMN COc1ccc([C@H](CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)N2CCCCC2)cc1 ZINC000009670057 555385747 /nfs/dbraw/zinc/38/57/47/555385747.db2.gz OZSDEEOWXYMMCU-SFHVURJKSA-N 0 1 454.531 0.786 50 0 JCAAMN COc1ccc([C@@H](CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)N2CCCCC2)cc1 ZINC000009670058 555385976 /nfs/dbraw/zinc/38/59/76/555385976.db2.gz OZSDEEOWXYMMCU-GOSISDBHSA-N 0 1 454.531 0.786 50 0 JCAAMN COc1cc([C@@H]2NC(=O)N[C@@H](c3ccc(O)c(OC)c3)C23C(=O)NC(=O)NC3=O)ccc1O ZINC000010013986 555595285 /nfs/dbraw/zinc/59/52/85/555595285.db2.gz ABNWIDLOWBLPEZ-HOTGVXAUSA-N 0 1 456.411 0.563 50 0 JCAAMN COc1cc([C@H]2NC(=O)N[C@H](c3ccc(O)c(OC)c3)C23C(=O)NC(=O)NC3=O)ccc1O ZINC000010013987 555595332 /nfs/dbraw/zinc/59/53/32/555595332.db2.gz ABNWIDLOWBLPEZ-HZPDHXFCSA-N 0 1 456.411 0.563 50 0 JCAAMN Cn1c(=O)c(C(=O)COC(=O)c2ccccc2NS(C)(=O)=O)c(N)n(Cc2ccccc2)c1=O ZINC000010265567 555664792 /nfs/dbraw/zinc/66/47/92/555664792.db2.gz BFQHKULWLASTDM-UHFFFAOYSA-N 0 1 486.506 0.589 50 0 JCAAMN CCc1cccc(OC[C@H](O)Cn2c(N3CCN(CC)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000010272092 555665621 /nfs/dbraw/zinc/66/56/21/555665621.db2.gz DEGJGBAMDCQLDR-QGZVFWFLSA-N 0 1 456.547 0.568 50 0 JCAAMN CCc1cccc(OC[C@@H](O)Cn2c(N3CCN(CC)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000010272093 555665649 /nfs/dbraw/zinc/66/56/49/555665649.db2.gz DEGJGBAMDCQLDR-KRWDZBQOSA-N 0 1 456.547 0.568 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(C)c(C)c2)CC1 ZINC000010274065 555669760 /nfs/dbraw/zinc/66/97/60/555669760.db2.gz KHLYFZSZPZIJSN-KRWDZBQOSA-N 0 1 456.547 0.622 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(C)c(C)c2)CC1 ZINC000010274067 555669750 /nfs/dbraw/zinc/66/97/50/555669750.db2.gz KHLYFZSZPZIJSN-QGZVFWFLSA-N 0 1 456.547 0.622 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc(C)c(C)c2)CC1 ZINC000010274165 555669949 /nfs/dbraw/zinc/66/99/49/555669949.db2.gz KZMKGNPNJSCWEG-SFHVURJKSA-N 0 1 470.574 0.632 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc(C)c(C)c2)CC1 ZINC000010274167 555670067 /nfs/dbraw/zinc/67/00/67/555670067.db2.gz KZMKGNPNJSCWEG-GOSISDBHSA-N 0 1 470.574 0.632 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(OC)cc2)CC1 ZINC000010385359 555703330 /nfs/dbraw/zinc/70/33/30/555703330.db2.gz IHEDUWTYMGLFON-HNNXBMFYSA-N 0 1 458.519 0.014 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(OC)cc2)CC1 ZINC000010385363 555703358 /nfs/dbraw/zinc/70/33/58/555703358.db2.gz IHEDUWTYMGLFON-OAHLLOKOSA-N 0 1 458.519 0.014 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc(OC)cc2)CC1 ZINC000010385779 555703674 /nfs/dbraw/zinc/70/36/74/555703674.db2.gz XZWHTXFRJCOROM-INIZCTEOSA-N 0 1 472.546 0.024 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc(OC)cc2)CC1 ZINC000010385783 555703709 /nfs/dbraw/zinc/70/37/09/555703709.db2.gz XZWHTXFRJCOROM-MRXNPFEDSA-N 0 1 472.546 0.024 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2)CC1 ZINC000010385988 555703880 /nfs/dbraw/zinc/70/38/80/555703880.db2.gz FUIISNKMZALUJW-INIZCTEOSA-N 0 1 476.965 0.669 50 0 JCAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2)CC1 ZINC000010385990 555703921 /nfs/dbraw/zinc/70/39/21/555703921.db2.gz FUIISNKMZALUJW-MRXNPFEDSA-N 0 1 476.965 0.669 50 0 JCAAMN Cn1cccc1C(=O)NC(=O)COC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1Br ZINC000011437575 555780171 /nfs/dbraw/zinc/78/01/71/555780171.db2.gz NTSROPLISSGVTF-UHFFFAOYSA-N 0 1 494.270 0.844 50 0 JCAAMN O=C(CNS(=O)(=O)c1c(F)cc(F)cc1Br)OCC(=O)N1CCCC1=O ZINC000011437738 555780253 /nfs/dbraw/zinc/78/02/53/555780253.db2.gz DLFAHOJIZLYPLW-UHFFFAOYSA-N 0 1 455.233 0.698 50 0 JCAAMN CCCN1C(=O)N=NC1SCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000011650576 555794121 /nfs/dbraw/zinc/79/41/21/555794121.db2.gz LSBQMKZURUKICS-UHFFFAOYSA-N 0 1 483.572 0.790 50 0 JCAAMN COc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(C[C@@H](C)Cc1ccc3c(c1)OCO3)CC2 ZINC000012196209 1069519858 /nfs/dbraw/zinc/51/98/58/1069519858.db2.gz PZIVAKZSZUJYKW-KRWDZBQOSA-N 0 1 496.564 0.895 50 0 JCAAMN COc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(C[C@H](C)Cc1ccc3c(c1)OCO3)CC2 ZINC000012196212 1069519700 /nfs/dbraw/zinc/51/97/00/1069519700.db2.gz PZIVAKZSZUJYKW-QGZVFWFLSA-N 0 1 496.564 0.895 50 0 JCAAMN CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(-n3c(=O)n4n(c3=O)CCC4)cc1)OCO2 ZINC000012364703 555959576 /nfs/dbraw/zinc/95/95/76/555959576.db2.gz FVMSENRMSZXDKE-UHFFFAOYSA-N 0 1 458.452 0.937 50 0 JCAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc4n(N)cnn34)cc2)n1 ZINC000012446225 524593042 /nfs/dbraw/zinc/59/30/42/524593042.db2.gz NBVNVHGAYPXONF-UHFFFAOYSA-N 0 1 474.532 0.578 50 0 JCAAMN CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1 ZINC000012529064 555998122 /nfs/dbraw/zinc/99/81/22/555998122.db2.gz RIBLZOXSNOQZTG-HNNXBMFYSA-N 0 1 477.495 0.378 50 0 JCAAMN CCOC(=O)C1C(Cn2cnc3c2c(=O)n(C)c(=O)n3C)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000012548023 556025382 /nfs/dbraw/zinc/02/53/82/556025382.db2.gz FGAAQMGTOIWPCP-MRXNPFEDSA-N 0 1 468.470 0.314 50 0 JCAAMN CCOC(=O)C1C(Cn2cnc3c2c(=O)n(C)c(=O)n3C)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000012548024 556025368 /nfs/dbraw/zinc/02/53/68/556025368.db2.gz FGAAQMGTOIWPCP-INIZCTEOSA-N 0 1 468.470 0.314 50 0 JCAAMN COC(=O)c1sc(S(=O)(=O)NC2CCN(S(C)(=O)=O)CC2)c(C(=O)OC)c1C ZINC000012903501 195178247 /nfs/dbraw/zinc/17/82/47/195178247.db2.gz REBOARYEHAWJMU-UHFFFAOYSA-N 0 1 454.548 0.332 50 0 JCAAMN CNC(=O)C1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CC1 ZINC000012990060 556183500 /nfs/dbraw/zinc/18/35/00/556183500.db2.gz CWADUYURERKYFO-UHFFFAOYSA-N 0 1 460.959 0.770 50 0 JCAAMN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)Cn2cnnn2)c1 ZINC000013057533 556252630 /nfs/dbraw/zinc/25/26/30/556252630.db2.gz WHFOHRQVVGWATP-UHFFFAOYSA-N 0 1 450.569 0.484 50 0 JCAAMN C[C@@]1(NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CCS(=O)(=O)C1 ZINC000013135161 556366119 /nfs/dbraw/zinc/36/61/19/556366119.db2.gz AITMFRQTXDFMFF-OAQYLSRUSA-N 0 1 465.597 0.840 50 0 JCAAMN O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)N1CCC2(CC1)OCCO2 ZINC000013139671 555336697 /nfs/dbraw/zinc/33/66/97/555336697.db2.gz INUXJQTWXUTKDL-UHFFFAOYSA-N 0 1 463.512 0.528 50 0 JCAAMN Cn1c2ccc(S(=O)(=O)NCCN3CCCC3)cc2c(=O)n(CC(=O)N2CCCCCC2)c1=O ZINC000013357803 555384996 /nfs/dbraw/zinc/38/49/96/555384996.db2.gz NRJDNHLVBXRMIN-UHFFFAOYSA-N 0 1 491.614 0.477 50 0 JCAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@]32c3ccccc3NC2=O)cc1OC ZINC000013575400 555514051 /nfs/dbraw/zinc/51/40/51/555514051.db2.gz PLSZGUKEHOQKNU-WUABMQKPSA-N 0 1 492.532 0.932 50 0 JCAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@]32c3ccccc3NC2=O)cc1OC ZINC000013575402 555514025 /nfs/dbraw/zinc/51/40/25/555514025.db2.gz PLSZGUKEHOQKNU-OFCWLIIESA-N 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JCAAMN CCCN1CCN(C(=O)[C@H]2Cc3cc(S(=O)(=O)N4CCOCC4)ccc3N2C(C)=O)CC1 ZINC000015775727 555994279 /nfs/dbraw/zinc/99/42/79/555994279.db2.gz ZKJXWRPOMGJSPT-OAQYLSRUSA-N 0 1 464.588 0.539 50 0 JCAAMN COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)CCC(=O)N2CCNCC2)cc1 ZINC000015862646 556035926 /nfs/dbraw/zinc/03/59/26/556035926.db2.gz UFGDYYQQDIOCJK-UHFFFAOYSA-N 0 1 452.577 0.520 50 0 JCAAMN CCCN1CCN(C(=O)CN2c3cc(S(=O)(=O)N(CC)CC)ccc3OCC2=O)CC1 ZINC000015944101 556080122 /nfs/dbraw/zinc/08/01/22/556080122.db2.gz XEFKSHOLSCVIEM-UHFFFAOYSA-N 0 1 452.577 0.997 50 0 JCAAMN COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@@]32c3ccccc3NC2=O)c1 ZINC000015957696 556089532 /nfs/dbraw/zinc/08/95/32/556089532.db2.gz FQRFUUHJHIJYFP-ODSAXCBOSA-N 0 1 464.478 0.894 50 0 biogenic JCAAMN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@@]32c3ccccc3NC2=O)cc1 ZINC000015958056 556089548 /nfs/dbraw/zinc/08/95/48/556089548.db2.gz OXPYVPHJYWNZLF-GHCZAOPSSA-N 0 1 462.462 0.802 50 0 biogenic JCAAMN 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/nfs/dbraw/zinc/09/07/29/556090729.db2.gz GXXAHZABQHWCBG-XWFIKDQWSA-N 0 1 495.923 0.938 50 0 biogenic JCAAMN Cc1c2c(ccc1Cl)[C@@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc(C(N)=O)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000015958850 556090641 /nfs/dbraw/zinc/09/06/41/556090641.db2.gz GXXAHZABQHWCBG-MUZNYLCMSA-N 0 1 495.923 0.938 50 0 biogenic JCAAMN Cc1ccc2c(c1)[C@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000015968427 556094459 /nfs/dbraw/zinc/09/44/59/556094459.db2.gz UBKPUCLUAMBWBG-DTHKZBPFSA-N 0 1 476.489 0.910 50 0 biogenic JCAAMN Cc1ccc2c(c1)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000015968429 556094598 /nfs/dbraw/zinc/09/45/98/556094598.db2.gz UBKPUCLUAMBWBG-KAMWDBRHSA-N 0 1 476.489 0.910 50 0 biogenic JCAAMN Cc1ccc2c(c1)[C@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000015968430 556094568 /nfs/dbraw/zinc/09/45/68/556094568.db2.gz UBKPUCLUAMBWBG-IJUKNHKESA-N 0 1 476.489 0.910 50 0 biogenic JCAAMN 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/nfs/dbraw/zinc/11/41/08/556114108.db2.gz ZRDFJZNCEIPQJJ-RXYORGTDSA-N 0 1 480.452 0.741 50 0 JCAAMN NC(=O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000016021540 556114077 /nfs/dbraw/zinc/11/40/77/556114077.db2.gz ZRDFJZNCEIPQJJ-BNVGKWPLSA-N 0 1 480.452 0.741 50 0 JCAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@@]32c3ccccc3NC2=O)cc1OC ZINC000016024952 556115747 /nfs/dbraw/zinc/11/57/47/556115747.db2.gz PLSZGUKEHOQKNU-WGXFTBGVSA-N 0 1 492.532 0.932 50 0 JCAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@@]32c3ccccc3NC2=O)cc1OC ZINC000016024954 556115805 /nfs/dbraw/zinc/11/58/05/556115805.db2.gz PLSZGUKEHOQKNU-OQGNEYSTSA-N 0 1 492.532 0.932 50 0 JCAAMN CS(=O)(=O)N1CCN(C(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1 ZINC000016361011 525173905 /nfs/dbraw/zinc/17/39/05/525173905.db2.gz OGFJKDCEGJTNPK-UHFFFAOYSA-N 0 1 456.575 0.551 50 0 JCAAMN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017020744 556204573 /nfs/dbraw/zinc/20/45/73/556204573.db2.gz SEEYXQVYXYGHNF-DHGKCCLASA-N 0 1 492.692 0.556 50 0 JCAAMN COC(=O)C1(C(=O)OC)NO[C@@H]2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C21 ZINC000018033505 556278425 /nfs/dbraw/zinc/27/84/25/556278425.db2.gz KDSOZGSYEXEGSH-BDAKNGLRSA-N 0 1 466.756 0.078 50 0 JCAAMN CC(C)CN1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)C1 ZINC000019078576 556329671 /nfs/dbraw/zinc/32/96/71/556329671.db2.gz UOQBBAXTQWBMMX-KRWDZBQOSA-N 0 1 496.659 0.471 50 0 JCAAMN CC(C)CN1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)C1 ZINC000019078579 556329687 /nfs/dbraw/zinc/32/96/87/556329687.db2.gz UOQBBAXTQWBMMX-QGZVFWFLSA-N 0 1 496.659 0.471 50 0 JCAAMN Cn1c2ncn(C[C@@H](O)CN3CCN(CCCSc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000019801839 556378614 /nfs/dbraw/zinc/37/86/14/556378614.db2.gz JTOUASWUIMAMAD-SFHVURJKSA-N 0 1 472.615 0.595 50 0 in-man JCAAMN Cn1c2ncn(C[C@H](O)CN3CCN(CCCSc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000019801842 556378633 /nfs/dbraw/zinc/37/86/33/556378633.db2.gz JTOUASWUIMAMAD-GOSISDBHSA-N 0 1 472.615 0.595 50 0 in-man JCAAMN Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCCN1CCOCC1 ZINC000019939267 555557501 /nfs/dbraw/zinc/55/75/01/555557501.db2.gz VCKMHFPIMRQVAF-UHFFFAOYSA-N 0 1 467.574 0.951 50 0 JCAAMN Cn1c2ccc(S(=O)(=O)NCCCN3CCN(Cc4ccccc4)CC3)cc2n(C)c(=O)c1=O ZINC000020239701 555734236 /nfs/dbraw/zinc/73/42/36/555734236.db2.gz LDGWHVNPGYHIHT-UHFFFAOYSA-N 0 1 485.610 0.723 50 0 JCAAMN Cn1c2nc(CN3CCN(Cc4ccccc4)CC3)n(CCN3CCOCC3)c2c(=O)n(C)c1=O ZINC000020323955 555771958 /nfs/dbraw/zinc/77/19/58/555771958.db2.gz UCPPQVZOICBVJC-UHFFFAOYSA-N 0 1 481.601 0.084 50 0 JCAAMN CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 ZINC000020513144 523913134 /nfs/dbraw/zinc/91/31/34/523913134.db2.gz FLSIFTZRDAEGFO-UHFFFAOYSA-N 0 1 461.364 0.992 50 0 JCAAMN Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4c(C)[nH]c(=O)[nH]c4=O)CC3)n[nH]2)c(C)c1 ZINC000020532910 555803969 /nfs/dbraw/zinc/80/39/69/555803969.db2.gz UMCDOXRKTKSLIM-UHFFFAOYSA-N 0 1 472.527 0.525 50 0 JCAAMN Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1 ZINC000020532911 555803811 /nfs/dbraw/zinc/80/38/11/555803811.db2.gz MWRPNIBDZXKXJB-UHFFFAOYSA-N 0 1 478.918 0.562 50 0 JCAAMN CCCN1CCN(C(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1 ZINC000020687425 195205506 /nfs/dbraw/zinc/20/55/06/195205506.db2.gz IWARLZLERQSHJB-UHFFFAOYSA-N 0 1 482.628 0.700 50 0 JCAAMN O=C(NCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000020688720 195205589 /nfs/dbraw/zinc/20/55/89/195205589.db2.gz YGCXQYCXNVATOP-UHFFFAOYSA-N 0 1 492.642 0.957 50 0 JCAAMN CCCN1CCN(C(=O)CN2c3cc(S(=O)(=O)N4CCCC4)ccc3OCC2=O)CC1 ZINC000020921656 195248024 /nfs/dbraw/zinc/24/80/24/195248024.db2.gz HOUYWRKFLFDIQZ-UHFFFAOYSA-N 0 1 450.561 0.751 50 0 JCAAMN CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)NCCN1CCN(C)CC1 ZINC000021022508 195267844 /nfs/dbraw/zinc/26/78/44/195267844.db2.gz DDIANRIJVANVAZ-NRFANRHFSA-N 0 1 463.604 0.112 50 0 JCAAMN 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CCc1cccc(OC[C@H](O)Cn2c3c(nc2N2CCN(CC)CC2)n(C)c(=O)n(C)c3=O)c1 ZINC000170624493 569873358 /nfs/dbraw/zinc/87/33/58/569873358.db2.gz CECZEEPXHPORTJ-GOSISDBHSA-N 0 1 470.574 0.578 50 0 JCAAMN COC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1)[C@H](C)O ZINC000239331376 570050883 /nfs/dbraw/zinc/05/08/83/570050883.db2.gz KNTSKNRYYBPHED-BPUDTRNYSA-N 0 1 634.712 0.028 50 0 JCAAMN CCOc1cc(O)c2c(c1)occ(-c1ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O ZINC000253499835 570101105 /nfs/dbraw/zinc/10/11/05/570101105.db2.gz PHTZWFITMNFQCB-CZIXKKEKSA-N 0 1 460.435 0.743 50 0 biogenic JCAAMN CCOc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O ZINC000253499836 570101135 /nfs/dbraw/zinc/10/11/35/570101135.db2.gz PHTZWFITMNFQCB-GBCNUAAFSA-N 0 1 460.435 0.743 50 0 biogenic JCAAMN CS(=O)(=O)N1CCC[C@H](C(=O)NCCN2CCc3ccccc3C2)CCNC(=O)CC1 ZINC000257176612 1067959731 /nfs/dbraw/zinc/95/97/31/1067959731.db2.gz CTCHHZQIOATCEM-IBGZPJMESA-N 0 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COc1cccc(C(=O)N2CCC(N3C[C@H](O)C[C@H]3C(=O)N3CCN(c4ncccn4)CC3)CC2)c1 ZINC000257190728 1067963303 /nfs/dbraw/zinc/96/33/03/1067963303.db2.gz OYRRWMFZHVAYGV-GGAORHGYSA-N 0 1 494.596 0.874 50 0 JCAAMN COc1ccc([C@@H](CC(=O)NCCS(N)(=O)=O)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585048 570170787 /nfs/dbraw/zinc/17/07/87/570170787.db2.gz DNNOPYKUZJNJQC-CYBMUJFWSA-N 0 1 470.500 0.606 50 0 biogenic JCAAMN COc1ccc([C@H](CC(=O)NCCS(N)(=O)=O)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585049 570170842 /nfs/dbraw/zinc/17/08/42/570170842.db2.gz DNNOPYKUZJNJQC-ZDUSSCGKSA-N 0 1 470.500 0.606 50 0 biogenic JCAAMN O=C(c1ccc(-n2cnnn2)cc1)N1CCOc2ccc(CN3CCN(CCO)CC3)cc2C1 ZINC000299762346 1068018641 /nfs/dbraw/zinc/01/86/41/1068018641.db2.gz VHCDIZKYWJWWPK-UHFFFAOYSA-N 0 1 463.542 0.807 50 0 JCAAMN COc1cc2ncn(CC(=O)NCCN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)c2cc1OC ZINC000524729460 1069928899 /nfs/dbraw/zinc/92/88/99/1069928899.db2.gz UXRSLQYDUOIJSL-SJORKVTESA-N 0 1 479.537 0.811 50 0 JCAAMN 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O=C(NC1CCOCC1)N1CCC(N2CC(=O)N(c3ccc(C(=O)N4CCNCC4)cc3)C2=O)CC1 ZINC000618255063 1069634853 /nfs/dbraw/zinc/63/48/53/1069634853.db2.gz FJNXMYJTWREOGG-UHFFFAOYSA-N 0 1 498.584 0.854 50 0 JCAAMN COc1ccc(N2C(=O)N[C@H](CC(=O)NCCN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1 ZINC000888088870 1068056452 /nfs/dbraw/zinc/05/64/52/1068056452.db2.gz VIMXRJUNZARRTH-FUHIMQAGSA-N 0 1 479.537 0.907 50 0 JCAAMN Cc1[nH]nc(CCC(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)c1C ZINC000952857049 1068225367 /nfs/dbraw/zinc/22/53/67/1068225367.db2.gz QPAOIJLXPQDFPK-ICSRJNTNSA-N 0 1 480.529 0.564 50 0 JCAAMN CN1CCNC(=O)C[C@H]2CN(Cc3cccnc3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O ZINC000952858165 1068226222 /nfs/dbraw/zinc/22/62/22/1068226222.db2.gz VVNROOQPUDWDAA-GHTZIAJQSA-N 0 1 476.541 0.148 50 0 JCAAMN CN1CCNC(=O)C[C@H]2CN(Cc3ccccn3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O ZINC000952862746 1068226497 /nfs/dbraw/zinc/22/64/97/1068226497.db2.gz DHFBJRCQPMVANL-LAUBAEHRSA-N 0 1 476.541 0.148 50 0 JCAAMN 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