smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(N(C)C)o2)C(=O)NC1=S ZINC000001130197 203887007 /nfs/dbraw/zinc/88/70/07/203887007.db2.gz XLSSIHUHLARIIR-FMIVXFBMSA-N 0 1 389.864 3.139 50 10 GGCAMN CCOc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)ccc1OC(C)C ZINC000003659503 204018320 /nfs/dbraw/zinc/01/83/20/204018320.db2.gz UDJJUDPRVMLUAA-BOPFTXTBSA-N 0 1 384.407 3.473 50 10 GGCAMN CCN(CC)c1ccc([C@@H]2NC(=O)N=C(C)C2C(=O)OCCOC(C)C)cc1 ZINC000004132174 204029181 /nfs/dbraw/zinc/02/91/81/204029181.db2.gz DVYSLIAWJDCFHE-IBGZPJMESA-N 0 1 389.496 3.129 50 10 GGCAMN Cc1cccc(N2C(=O)/C(=C\c3ccc(N4CCCCC4)o3)C(=O)NC2=S)c1 ZINC000004739005 204071282 /nfs/dbraw/zinc/07/12/82/204071282.db2.gz JTCJZNBWOCGBQK-LGMDPLHJSA-N 0 1 395.484 3.410 50 10 GGCAMN Cc1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)o1 ZINC000004743324 204071861 /nfs/dbraw/zinc/07/18/61/204071861.db2.gz XWUQIQNKSGGIPL-JYRVWZFOSA-N 0 1 391.246 3.182 50 10 GGCAMN CCN(CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000004834455 204080133 /nfs/dbraw/zinc/08/01/33/204080133.db2.gz LDBOBQIGKXLDJY-NBVRZTHBSA-N 0 1 394.500 3.277 50 10 GGCAMN O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCCC2)cc1 ZINC000004458312 204046206 /nfs/dbraw/zinc/04/62/06/204046206.db2.gz RLSSMMIRLOQLCF-JXAWBTAJSA-N 0 1 377.469 3.118 50 10 GGCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000004691440 204064135 /nfs/dbraw/zinc/06/41/35/204064135.db2.gz GJGILHBPXDVVHK-OQLLNIDSSA-N 0 1 386.860 3.488 50 10 GGCAMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)ccc1O ZINC000004690162 204064476 /nfs/dbraw/zinc/06/44/76/204064476.db2.gz BGJFQZRRWBPGFZ-XNTDXEJSSA-N 0 1 396.468 3.239 50 10 GGCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1 ZINC000005024720 204103966 /nfs/dbraw/zinc/10/39/66/204103966.db2.gz YBJUKZQNXOYFQK-YBEGLDIGSA-N 0 1 380.331 3.341 50 10 GGCAMN COc1ccccc1N1C(=O)C(=CNc2ccccc2Cl)C(=O)NC1=S ZINC000005595707 204142216 /nfs/dbraw/zinc/14/22/16/204142216.db2.gz HUHAWZJNHSWMJX-KHPPLWFESA-N 0 1 387.848 3.092 50 10 GGCAMN CC[NH+](CC)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000005694983 204147282 /nfs/dbraw/zinc/14/72/82/204147282.db2.gz JEGBOQVQLTXPBM-RGEXLXHISA-N 0 1 392.459 3.420 50 10 GGCAMN Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc(Br)cc1 ZINC000008997273 204297526 /nfs/dbraw/zinc/29/75/26/204297526.db2.gz MTCAXDFTCJQKHU-UHFFFAOYSA-N 0 1 388.221 3.446 50 10 GGCAMN C[C@@H]1CN(C(=O)[C@H]2CC23CC[NH+](Cc2cc(Cl)ccc2[O-])CC3)C[C@H](C)O1 ZINC000011783581 204352736 /nfs/dbraw/zinc/35/27/36/204352736.db2.gz QYMUVGDJEJMICB-RVKKMQEKSA-N 0 1 392.927 3.284 50 10 GGCAMN C[C@@H]1CN(C(=O)[C@@H]2CC23CC[NH+](Cc2cc(Cl)ccc2[O-])CC3)C[C@H](C)O1 ZINC000011783580 204353342 /nfs/dbraw/zinc/35/33/42/204353342.db2.gz QYMUVGDJEJMICB-DAYGRLMNSA-N 0 1 392.927 3.284 50 10 GGCAMN COc1ccc(N2CCN(C[C@@H](O)COc3ccc(Cl)c(C)c3)CC2)cc1 ZINC000019901752 204692539 /nfs/dbraw/zinc/69/25/39/204692539.db2.gz YLUFUTAUTMZBKO-GOSISDBHSA-N 0 1 390.911 3.219 50 10 GGCAMN C[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000072139232 205308182 /nfs/dbraw/zinc/30/81/82/205308182.db2.gz OQSRHPMEVQENKQ-MRXNPFEDSA-N 0 1 387.911 3.176 50 10 GGCAMN COc1ccccc1N1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)NC1=S ZINC000000986632 136196031 /nfs/dbraw/zinc/19/60/31/136196031.db2.gz MGKFFYBGHPTHAB-GXDHUFHOSA-N 0 1 377.425 3.008 50 10 GGCAMN Cc1ccc(N2C(=O)C(=CN[C@H](C)c3ccccc3)C(=O)NC2=S)cc1C ZINC000101079434 136196166 /nfs/dbraw/zinc/19/61/66/136196166.db2.gz FKCVYLTWMXLAMJ-PWDRBQJJSA-N 0 1 379.485 3.286 50 10 GGCAMN CCOc1cccc(N2C(=O)/C(=C/c3ccc(OC)cc3C)C(=O)NC2=S)c1 ZINC000001203480 136196181 /nfs/dbraw/zinc/19/61/81/136196181.db2.gz NBTFWIGCQZORAG-WOJGMQOQSA-N 0 1 396.468 3.234 50 10 GGCAMN Cc1ccc(N2C(=O)C(=CN[C@@H](C)c3ccccc3)C(=O)NC2=S)cc1C ZINC000101079430 136196299 /nfs/dbraw/zinc/19/62/99/136196299.db2.gz FKCVYLTWMXLAMJ-BRYHAGSVSA-N 0 1 379.485 3.286 50 10 GGCAMN COc1ccccc1N1C(=O)/C(=C\c2c[nH]c3ccccc23)C(=O)NC1=S ZINC000019794794 136202305 /nfs/dbraw/zinc/20/23/05/136202305.db2.gz MGKFFYBGHPTHAB-UVTDQMKNSA-N 0 1 377.425 3.008 50 10 GGCAMN COc1ccc(N2CCN(C[C@H](O)CO[C@H]3C[C@@H](C)CC(C)(C)C3)CC2)cc1 ZINC000020347304 136202442 /nfs/dbraw/zinc/20/24/42/136202442.db2.gz UBJHMGJIUMQJAG-CBQOVEMMSA-N 0 1 390.568 3.410 50 10 GGCAMN Cc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)o1 ZINC000022135440 136203571 /nfs/dbraw/zinc/20/35/71/136203571.db2.gz XWUQIQNKSGGIPL-MDWZMJQESA-N 0 1 391.246 3.182 50 10 GGCAMN COc1ccc(N2CCN(CCc3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000039943764 536698508 /nfs/dbraw/zinc/69/85/08/536698508.db2.gz TWSSQGXDTFFWLH-UHFFFAOYSA-N 0 1 386.492 3.086 50 10 GGCAMN Cn1cccc1C=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000001162869 564184665 /nfs/dbraw/zinc/18/46/65/564184665.db2.gz UTAQJXZNLLVRFC-UKTHLTGXSA-N 0 1 390.262 3.459 50 10 GGCAMN C[C@@H]1Cc2cc(/C=C3/C(=O)NN(c4ccc(Br)cc4)C3=O)ccc2O1 ZINC000013892954 564278533 /nfs/dbraw/zinc/27/85/33/564278533.db2.gz DSDUGBYLCIJYOE-FFCYNSPCSA-N 0 1 399.244 3.234 50 10 GGCAMN Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(Br)cc1F ZINC000022289194 564315347 /nfs/dbraw/zinc/31/53/47/564315347.db2.gz SKYKMDWMHKMBGJ-MLPAPPSSSA-N 0 1 378.201 3.176 50 10 GGCAMN COc1ccc(N2C(=O)/C(=C/c3c[nH]c4ccccc34)C(=O)NC2=S)cc1 ZINC000000712449 570219657 /nfs/dbraw/zinc/21/96/57/570219657.db2.gz YGSQWOPGDZUSQA-MHWRWJLKSA-N 0 1 377.425 3.008 50 10 biogenic GGCAMN COc1ccc(N2CCN(C[C@H](O)COc3ccc(Cl)c(C)c3)CC2)cc1 ZINC000019901754 570228767 /nfs/dbraw/zinc/22/87/67/570228767.db2.gz YLUFUTAUTMZBKO-SFHVURJKSA-N 0 1 390.911 3.219 50 10 GGCAMN COc1ccc(N2CCN(C[C@H](O)COCc3ccc(Cl)cc3)CC2)cc1 ZINC000020109684 570240199 /nfs/dbraw/zinc/24/01/99/570240199.db2.gz SOYAEYOGFIIAGA-FQEVSTJZSA-N 0 1 390.911 3.048 50 10 GGCAMN COc1ccc(/C=C/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1 ZINC000001147709 570248865 /nfs/dbraw/zinc/24/88/65/570248865.db2.gz WNYCYGDLSVIZMN-GFJWLWTISA-N 0 1 382.416 3.222 50 10 GGCAMN CCOc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3)C(=O)NC2=S)cc1 ZINC000001156282 570250265 /nfs/dbraw/zinc/25/02/65/570250265.db2.gz ALOIVXCOXIBKFU-XICJKMHVSA-N 0 1 378.453 3.473 50 10 GGCAMN Cc1c(C=C2C(=O)NC(=O)NC2=O)c2ccccc2n1Cc1ccccc1Cl ZINC000001168788 570253097 /nfs/dbraw/zinc/25/30/97/570253097.db2.gz QCQRGICVPSBICN-UHFFFAOYSA-N 0 1 393.830 3.401 50 10 GGCAMN Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)C(=O)NC2=S)c1 ZINC000001407669 570262269 /nfs/dbraw/zinc/26/22/69/570262269.db2.gz LWZZHPBPMMGOSZ-MDWZMJQESA-N 0 1 386.860 3.494 50 10 GGCAMN COc1ccc(NS(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000001773962 570268250 /nfs/dbraw/zinc/26/82/50/570268250.db2.gz SDUZYEYLIVTYFD-UHFFFAOYSA-N 0 1 393.420 3.271 50 10 GGCAMN O=C1N=C(N2CCN3CCC[C@H]3C2)S/C1=C/c1ccc(OC(F)F)cc1 ZINC000020607841 570271565 /nfs/dbraw/zinc/27/15/65/570271565.db2.gz WFMXFDMGFZPEMN-LERPTODRSA-N 0 1 379.432 3.038 50 10 GGCAMN COc1cc(OC)c(OC)cc1C=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O ZINC000002288560 570281302 /nfs/dbraw/zinc/28/13/02/570281302.db2.gz ZUQYVQFOMNYGNN-OQLLNIDSSA-N 0 1 396.399 3.215 50 10 GGCAMN CCOc1ccc(NC=C2C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)cc1 ZINC000002830836 570305358 /nfs/dbraw/zinc/30/53/58/570305358.db2.gz XYFCWEQSMOGWBQ-LFIBNONCSA-N 0 1 399.834 3.313 50 10 GGCAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)o1 ZINC000016116031 570316912 /nfs/dbraw/zinc/31/69/12/570316912.db2.gz IQEIDLMNDGCJGX-WQRHYEAKSA-N 0 1 386.363 3.078 50 10 GGCAMN COc1ccc(N2CCN([C@@H]3CCCN(Cc4cnc(C)s4)C3)CC2)cc1 ZINC000023375211 570322164 /nfs/dbraw/zinc/32/21/64/570322164.db2.gz LSKLWNIPEZIFJV-LJQANCHMSA-N 0 1 386.565 3.247 50 10 GGCAMN COc1ccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(O)c1 ZINC000000793996 570334946 /nfs/dbraw/zinc/33/49/46/570334946.db2.gz IHQVIJXMMBYWEJ-UHFFFAOYSA-N 0 1 391.474 3.270 50 10 GGCAMN COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)N=c1[nH]cccc1C ZINC000100423618 570359949 /nfs/dbraw/zinc/35/99/49/570359949.db2.gz CBZCEBXAEXYPEJ-RGEXLXHISA-N 0 1 394.431 3.050 50 10 GGCAMN COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)N=c1[nH]cccc1C ZINC000100423622 570359960 /nfs/dbraw/zinc/35/99/60/570359960.db2.gz BFWFVRYEGZUXSZ-AQTBWJFISA-N 0 1 382.395 3.181 50 10 GGCAMN Cc1nc(Sc2cc(NS(=O)(=O)c3ccc(C)cc3)cc(C)c2O)n[nH]1 ZINC000005447761 570596717 /nfs/dbraw/zinc/59/67/17/570596717.db2.gz AFFLOKIJBAPXDH-UHFFFAOYSA-N 0 1 390.490 3.388 50 10 GGCAMN Cc1n[nH]c(Sc2cc(NS(=O)(=O)c3ccc(C)cc3)cc(C)c2O)n1 ZINC000005447761 570596723 /nfs/dbraw/zinc/59/67/23/570596723.db2.gz AFFLOKIJBAPXDH-UHFFFAOYSA-N 0 1 390.490 3.388 50 10 GGCAMN O=C1NC(=O)C(=Cc2c(OCc3ccccc3F)ccc3ccccc32)C(=O)N1 ZINC000001177999 570713430 /nfs/dbraw/zinc/71/34/30/570713430.db2.gz XAESRBGDDLTENX-UHFFFAOYSA-N 0 1 390.370 3.307 50 10 GGCAMN O=C1NN(c2cccc(Cl)c2)C(=O)C1=Cc1c[nH]nc1-c1ccc(F)cc1 ZINC000000970315 570740431 /nfs/dbraw/zinc/74/04/31/570740431.db2.gz CKUMVNNPSPCFPH-LZYBPNLTSA-N 0 1 382.782 3.331 50 10 GGCAMN COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)o2)cc1 ZINC000001168101 570759677 /nfs/dbraw/zinc/75/96/77/570759677.db2.gz ZJSWERFBGKFDCO-QGOAFFKASA-N 0 1 388.379 3.195 50 10 GGCAMN CN1C(=O)NC(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O ZINC000001202341 570793852 /nfs/dbraw/zinc/79/38/52/570793852.db2.gz DJAOXXQVVYZNOO-YRNVUSSQSA-N 0 1 375.724 3.440 50 10 GGCAMN O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000013855796 570795557 /nfs/dbraw/zinc/79/55/57/570795557.db2.gz DOSDGIZMFSMOHV-LFIBNONCSA-N 0 1 387.798 3.096 50 10 GGCAMN COc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)ccc1OCC(C)C ZINC000016266988 570920088 /nfs/dbraw/zinc/92/00/88/570920088.db2.gz WVTYOABQHZRANF-YVLHZVERSA-N 0 1 384.407 3.331 50 10 GGCAMN CN(C)c1ccc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000016667050 570930397 /nfs/dbraw/zinc/93/03/97/570930397.db2.gz KQPAZRGNAIXQOA-XNTDXEJSSA-N 0 1 394.387 3.163 50 10 GGCAMN COc1ccc(/C=C2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)c(OC)c1 ZINC000017027786 570937593 /nfs/dbraw/zinc/93/75/93/570937593.db2.gz QFIYJAYPQPKUFN-SFQUDFHCSA-N 0 1 384.432 3.056 50 10 GGCAMN O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000001155705 1398301339 /nfs/dbraw/zinc/30/13/39/1398301339.db2.gz TUXCUKIUMCSHBE-GXDHUFHOSA-N 0 1 377.238 3.244 50 10 GGCAMN CC[NH+](CC)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1 ZINC000002236639 1398305627 /nfs/dbraw/zinc/30/56/27/1398305627.db2.gz YFRDTLCUPHRUGB-JXAWBTAJSA-N 0 1 392.459 3.420 50 10 GGCAMN COc1cccc(N2C(=O)/C(=C/c3c[nH]c4ccccc34)C(=O)NC2=S)c1 ZINC000002813070 1398320206 /nfs/dbraw/zinc/32/02/06/1398320206.db2.gz WNVGYIUXMJWVOH-CXUHLZMHSA-N 0 1 377.425 3.008 50 10 GGCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=CNc1ccccc1Cl ZINC000002892697 1398321206 /nfs/dbraw/zinc/32/12/06/1398321206.db2.gz HIMLJKUATVMRCF-XFXZXTDPSA-N 0 1 375.812 3.223 50 10 GGCAMN COc1ccc(N2C(=O)C(=CNc3cccc(Cl)c3)C(=O)NC2=S)cc1 ZINC000005578709 1398455494 /nfs/dbraw/zinc/45/54/94/1398455494.db2.gz PBMCXRCWKWOPRZ-GDNBJRDFSA-N 0 1 387.848 3.092 50 10 GGCAMN CC[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccccc4OC)coc32)CC1 ZINC000019790397 1399338795 /nfs/dbraw/zinc/33/87/95/1399338795.db2.gz HNJGSVLTNYDANM-UHFFFAOYSA-N 0 1 394.471 3.312 50 10 biogenic GGCAMN COc1ccc(-c2c(C)c3ccc([O-])c(C[NH+]4CCOCC4)c3oc2=O)cc1 ZINC000020605054 1399350112 /nfs/dbraw/zinc/35/01/12/1399350112.db2.gz VVCAPCQOEFQOGB-UHFFFAOYSA-N 0 1 381.428 3.315 50 10 GGCAMN CCCc1ccc(OC[C@@H](O)CN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000020807119 1399353746 /nfs/dbraw/zinc/35/37/46/1399353746.db2.gz PAYUOFDMBSMDOU-NRFANRHFSA-N 0 1 384.520 3.210 50 10 GGCAMN Cc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1C ZINC000022589252 1399480692 /nfs/dbraw/zinc/48/06/92/1399480692.db2.gz YLVMZEJOBLZULE-QHCPKHFHSA-N 0 1 394.563 3.088 50 10 GGCAMN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c(O)c3oc1c2-c1ccnn1C ZINC000095478079 1410314720 /nfs/dbraw/zinc/31/47/20/1410314720.db2.gz LHQWVALSYPDFHM-UHFFFAOYSA-N 0 1 379.376 3.429 50 10 GGCAMN Cc1c(C=C2C(=O)NC(=O)NC2=O)c2ccccc2n1Cc1ccc(Cl)cc1 ZINC000001168773 209115355 /nfs/dbraw/zinc/11/53/55/209115355.db2.gz PPWYZNWHRUKTHL-UHFFFAOYSA-N 0 1 393.830 3.401 50 10 GGCAMN COc1ccc(-c2cc3ccc([O-])c(C[NH+]4CCOCC4)c3oc2=O)cc1OC ZINC000020605057 206295948 /nfs/dbraw/zinc/29/59/48/206295948.db2.gz KBJOQWOPGHRBIG-UHFFFAOYSA-N 0 1 397.427 3.015 50 10 GGCAMN CC[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(OC)cc4)coc32)CC1 ZINC000020437139 206297554 /nfs/dbraw/zinc/29/75/54/206297554.db2.gz VOBZFIRTULLBNJ-UHFFFAOYSA-N 0 1 394.471 3.312 50 10 biogenic GGCAMN COc1ccc(/C=C/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1 ZINC000000642056 206312328 /nfs/dbraw/zinc/31/23/28/206312328.db2.gz CUVOGYYDQAYINR-VXTNGOHYSA-N 0 1 382.416 3.222 50 10 GGCAMN O=C1NC(=S)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(Br)o1 ZINC000000661222 206312594 /nfs/dbraw/zinc/31/25/94/206312594.db2.gz PHSPHRXVZAPZTE-YRNVUSSQSA-N 0 1 395.209 3.013 50 10 GGCAMN COc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O ZINC000000793995 206321578 /nfs/dbraw/zinc/32/15/78/206321578.db2.gz CENSVXZQMJBVHY-UHFFFAOYSA-N 0 1 391.474 3.270 50 10 in-vitro GGCAMN CCN(CC)c1ccc([C@@H]2NC(=O)N=C(C)C2C(=O)OCC(F)(F)F)cc1 ZINC000000847974 206327318 /nfs/dbraw/zinc/32/73/18/206327318.db2.gz MFQGOMCNAPVTIO-HNNXBMFYSA-N 0 1 385.386 3.266 50 10 GGCAMN COc1ccc(N2C(=O)C(=Cc3ccc(OC)c(OC)c3)C(=O)NC2=S)cc1 ZINC000000849715 206328052 /nfs/dbraw/zinc/32/80/52/206328052.db2.gz MFDCLLYSTDRXNM-XNTDXEJSSA-N 0 1 398.440 3.384 50 10 GGCAMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cccs1 ZINC000000977476 206338089 /nfs/dbraw/zinc/33/80/89/206338089.db2.gz QKOHEHRYBROKDJ-WQLSENKSSA-N 0 1 393.287 3.342 50 10 GGCAMN CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)o1 ZINC000001100224 206351771 /nfs/dbraw/zinc/35/17/71/206351771.db2.gz RTTYDINDKZRLFW-RVDMUPIBSA-N 0 1 387.436 3.096 50 10 GGCAMN CCOc1ccc(N2C(=O)/C(=C/c3cccn3C(C)(C)C)C(=O)NC2=S)cc1 ZINC000001137733 206359100 /nfs/dbraw/zinc/35/91/00/206359100.db2.gz JRJQHYNMXBLGGZ-GHRIWEEISA-N 0 1 397.500 3.473 50 10 GGCAMN COc1ccc(Cl)cc1/C=C1\C(=O)NC(=S)N(c2ccc(F)cc2)C1=O ZINC000001151523 206359948 /nfs/dbraw/zinc/35/99/48/206359948.db2.gz LYGOASLBCMHXFO-NTEUORMPSA-N 0 1 390.823 3.319 50 10 GGCAMN Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000001177906 206363515 /nfs/dbraw/zinc/36/35/15/206363515.db2.gz CMYHRLPJEFXBSG-UHFFFAOYSA-N 0 1 378.215 3.150 50 10 GGCAMN Cc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000001190458 206365895 /nfs/dbraw/zinc/36/58/95/206365895.db2.gz XQEWPPJJSCKDPI-HXUWFJFHSA-N 0 1 379.460 3.432 50 10 GGCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(Br)o1 ZINC000001215134 206367870 /nfs/dbraw/zinc/36/78/70/206367870.db2.gz MSFOBAQDGURNHZ-YRNVUSSQSA-N 0 1 395.209 3.013 50 10 GGCAMN COc1ccc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(OC)c1OC ZINC000001255455 206370956 /nfs/dbraw/zinc/37/09/56/206370956.db2.gz OUEIQIHCPJZYLW-PTNGSMBKSA-N 0 1 396.399 3.215 50 10 GGCAMN C[C@H]1Cc2cc(/C=C3/C(=O)NN(c4ccc(Br)cc4)C3=O)ccc2O1 ZINC000013892957 207004747 /nfs/dbraw/zinc/00/47/47/207004747.db2.gz DSDUGBYLCIJYOE-OKHBPPCESA-N 0 1 399.244 3.234 50 10 GGCAMN COc1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc12 ZINC000015800083 207062045 /nfs/dbraw/zinc/06/20/45/207062045.db2.gz FUQPGTGHISQHQF-BOPFTXTBSA-N 0 1 376.368 3.103 50 10 GGCAMN CC[NH+](CC)c1ccc(NC=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000100791781 208380417 /nfs/dbraw/zinc/38/04/17/208380417.db2.gz BNNUFBYKHRMADK-XMHGGMMESA-N 0 1 392.459 3.107 50 10 aggregator GGCAMN COC(=O)c1cc(OC)c(OC)cc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000101451564 208394336 /nfs/dbraw/zinc/39/43/36/208394336.db2.gz MSYUVKBZLORHAW-FOWTUZBSSA-N 0 1 395.415 3.209 50 10 GGCAMN COc1ccc(N2CCN(C[C@H](O)CO[C@@H]3C[C@@H](C)CC(C)(C)C3)CC2)cc1 ZINC000020347301 136202526 /nfs/dbraw/zinc/20/25/26/136202526.db2.gz UBJHMGJIUMQJAG-KAGYGMCKSA-N 0 1 390.568 3.410 50 10 GGCAMN Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(C)C3=O)o2)c(Br)c1 ZINC000009066720 564251727 /nfs/dbraw/zinc/25/17/27/564251727.db2.gz AWXFTLHXJFXTAJ-XYOKQWHBSA-N 0 1 389.205 3.314 50 10 GGCAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NCc3ccccc3O)cc2)n1 ZINC000002884734 570316370 /nfs/dbraw/zinc/31/63/70/570316370.db2.gz HQYKSXQXEODHTI-UHFFFAOYSA-N 0 1 384.461 3.212 50 10 GGCAMN CCCCCCN1C(=O)NC(=O)/C(=C\c2cc3c4c(c2)CCCN4[C@@H](C)C3)C1=O ZINC000006240729 570347817 /nfs/dbraw/zinc/34/78/17/570347817.db2.gz DZCSDKRNIDZRLK-FHHIAAGZSA-N 0 1 395.503 3.426 50 10 GGCAMN CCN(CC)c1ccc([C@@H]2NC(=O)N=C(C)C2C(=O)OCCSC)cc1 ZINC000004142340 570359379 /nfs/dbraw/zinc/35/93/79/570359379.db2.gz DQAPAKZTASGQRC-KRWDZBQOSA-N 0 1 377.510 3.067 50 10 GGCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1Cl ZINC000004723771 570397799 /nfs/dbraw/zinc/39/77/99/570397799.db2.gz TVJINOJAOASREI-NTUHNPAUSA-N 0 1 390.823 3.319 50 10 GGCAMN CCOc1cccc(N2C(=O)/C(=C\c3ccc(OC)cc3C)C(=O)NC2=S)c1 ZINC000004742196 570401466 /nfs/dbraw/zinc/40/14/66/570401466.db2.gz NBTFWIGCQZORAG-WQRHYEAKSA-N 0 1 396.468 3.234 50 10 GGCAMN Cc1ccc(N2C(=O)/C(=C\c3ccc(N4CCCC4)cc3)C(=O)NC2=S)cc1 ZINC000005044052 570425501 /nfs/dbraw/zinc/42/55/01/570425501.db2.gz NZMCFUBTSWIBFC-RGEXLXHISA-N 0 1 391.496 3.427 50 10 GGCAMN O=C1NC(=O)C(=Cc2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)N1 ZINC000002726751 570511146 /nfs/dbraw/zinc/51/11/46/570511146.db2.gz YKYDCJGSESVMAN-UHFFFAOYSA-N 0 1 391.210 3.322 50 10 GGCAMN Cc1cc(CN2CCN(CCO)CC2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000023280997 570537496 /nfs/dbraw/zinc/53/74/96/570537496.db2.gz OREILOCDUAUVIL-UHFFFAOYSA-N 0 1 381.442 3.223 50 10 GGCAMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)ccc1O ZINC000012468336 570671809 /nfs/dbraw/zinc/67/18/09/570671809.db2.gz OKFMNMAPPMJKKH-XNTDXEJSSA-N 0 1 396.468 3.239 50 10 GGCAMN COc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000012631117 570693347 /nfs/dbraw/zinc/69/33/47/570693347.db2.gz YFVHHXTVZOPWSO-BOPFTXTBSA-N 0 1 376.368 3.103 50 10 GGCAMN O=C1NC(=O)C(=Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)N1 ZINC000001163676 570712866 /nfs/dbraw/zinc/71/28/66/570712866.db2.gz UBXLYBNKRZMWCE-UHFFFAOYSA-N 0 1 397.793 3.232 50 10 GGCAMN CC[C@@H](Oc1cccc(C)c1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000067604930 570783459 /nfs/dbraw/zinc/78/34/59/570783459.db2.gz XZLHFTZEWVAYFY-JOCHJYFZSA-N 0 1 381.520 3.221 50 10 GGCAMN CN1CCN(c2ccc(CNS(=O)(=O)c3ccc4ccccc4c3)cc2)CC1 ZINC000067612468 570783957 /nfs/dbraw/zinc/78/39/57/570783957.db2.gz FVQCAQFSYVKWGC-UHFFFAOYSA-N 0 1 395.528 3.070 50 10 GGCAMN COCCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(OC)c1O ZINC000004679207 570825321 /nfs/dbraw/zinc/82/53/21/570825321.db2.gz AJBJGZROKUEATC-UHFFFAOYSA-N 0 1 397.431 3.252 50 10 GGCAMN Cc1ccc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1 ZINC000022417547 570890001 /nfs/dbraw/zinc/89/00/01/570890001.db2.gz QYKKDXBZLJNSFK-JOCHJYFZSA-N 0 1 395.551 3.171 50 10 GGCAMN C[C@@H]1CCc2cc(F)ccc2N1/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O ZINC000033315656 570971608 /nfs/dbraw/zinc/97/16/08/570971608.db2.gz SHGLUBCEWOIIIL-VVTMIQRTSA-N 0 1 393.418 3.129 50 10 GGCAMN COc1ccc(N2CCN(C[C@H](O)COc3ccc(C(C)C)cc3)CC2)cc1 ZINC000023224608 570987955 /nfs/dbraw/zinc/98/79/55/570987955.db2.gz KUJVHTBDOQLVJR-NRFANRHFSA-N 0 1 384.520 3.381 50 10 GGCAMN O=C1NC(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNN1CCCCC1 ZINC000001259964 1398302328 /nfs/dbraw/zinc/30/23/28/1398302328.db2.gz YTPNTNLVKKZNQN-JLHYYAGUSA-N 0 1 398.410 3.168 50 10 GGCAMN COc1ccc(N2C(=O)C(=Cc3ccc(O)c(OC)c3)C(=O)NC2=S)cc1 ZINC000002293004 1398306606 /nfs/dbraw/zinc/30/66/06/1398306606.db2.gz KAKSQOWODGWUCM-NTEUORMPSA-N 0 1 384.413 3.081 50 10 GGCAMN COc1ccc(CN2C(=O)NC(=O)/C(=C/c3c(C)[nH]c4ccccc43)C2=O)cc1 ZINC000002283213 1398306828 /nfs/dbraw/zinc/30/68/28/1398306828.db2.gz YMSFSKBIRLVTGT-WQRHYEAKSA-N 0 1 389.411 3.147 50 10 GGCAMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1F ZINC000002892734 1398321068 /nfs/dbraw/zinc/32/10/68/1398321068.db2.gz GBKPBMNUIUMKJM-XFXZXTDPSA-N 0 1 375.812 3.223 50 10 GGCAMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=CNc1ccccc1Cl ZINC000002892709 1398321228 /nfs/dbraw/zinc/32/12/28/1398321228.db2.gz DALQSBLSGNUIEL-KTKRTIGZSA-N 0 1 375.812 3.223 50 10 GGCAMN CC(C)CN(CC(C)C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-] ZINC000004181341 1398382692 /nfs/dbraw/zinc/38/26/92/1398382692.db2.gz HFAGXFVDTSVFMF-UHFFFAOYSA-N 0 1 388.424 3.303 50 10 GGCAMN CN1C(=O)NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O ZINC000005061760 1398411912 /nfs/dbraw/zinc/41/19/12/1398411912.db2.gz XCCRDJFYBUQOPI-YVLHZVERSA-N 0 1 393.830 3.435 50 10 GGCAMN Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008800998 1398847171 /nfs/dbraw/zinc/84/71/71/1398847171.db2.gz AIBQFVBEJLFDTB-QFIPXVFZSA-N 0 1 399.560 3.103 50 10 GGCAMN CN(C)c1ccc(C=C2C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1 ZINC000008995146 1398851677 /nfs/dbraw/zinc/85/16/77/1398851677.db2.gz DUOAHXDWDOWUJX-QGOAFFKASA-N 0 1 381.407 3.437 50 10 GGCAMN CN(C)c1ccc([C@@H](CNC(=O)Nc2ccc(F)cc2)N2CCN(C)CC2)cc1 ZINC000022418574 1399462178 /nfs/dbraw/zinc/46/21/78/1399462178.db2.gz ILIHLLMHUMGBRG-OAQYLSRUSA-N 0 1 399.514 3.002 50 10 GGCAMN CN(C)c1ccc(NC=C2C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1 ZINC000017971829 210211206 /nfs/dbraw/zinc/21/12/06/210211206.db2.gz OHNGUUVGPAAKLS-JXAWBTAJSA-N 0 1 382.464 3.017 50 10 GGCAMN COc1ccc(CN2C(=O)NC(=O)C(=Cc3c(C)[nH]c4ccccc43)C2=O)cc1 ZINC000017112293 210203630 /nfs/dbraw/zinc/20/36/30/210203630.db2.gz YMSFSKBIRLVTGT-WOJGMQOQSA-N 0 1 389.411 3.351 50 10 GGCAMN CN1C(=O)NC(=O)C(=Cc2ccc(-c3ccc(Br)cc3)o2)C1=O ZINC000017056723 210201044 /nfs/dbraw/zinc/20/10/44/210201044.db2.gz QOZTWCYGSXDEOB-XYOKQWHBSA-N 0 1 375.178 3.005 50 10 GGCAMN CCOc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000016667900 210193187 /nfs/dbraw/zinc/19/31/87/210193187.db2.gz WBDVREWUXQDXEI-PTNGSMBKSA-N 0 1 387.233 3.309 50 10 GGCAMN COc1cccc(C=C2C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)c1OC ZINC000013773723 210090475 /nfs/dbraw/zinc/09/04/75/210090475.db2.gz AFLYWFBBQGSAHY-GDNBJRDFSA-N 0 1 384.363 3.345 50 10 GGCAMN COc1ccc(C=C2C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1OC ZINC000001241293 209318184 /nfs/dbraw/zinc/31/81/84/209318184.db2.gz HIOQLJQHWLEQRE-LFIBNONCSA-N 0 1 398.390 3.388 50 10 GGCAMN Cc1ccc(N2NC(=O)/C(=C\c3cc(Br)ccc3O)C2=O)cc1C ZINC000001228177 209316480 /nfs/dbraw/zinc/31/64/80/209316480.db2.gz DJNMRYXILIOFKU-OQLLNIDSSA-N 0 1 387.233 3.233 50 10 GGCAMN 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O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(N2CCCCC2)o1 ZINC000000631902 570212085 /nfs/dbraw/zinc/21/20/85/570212085.db2.gz VKXNJUNDMSBRMN-WYMLVPIESA-N 0 1 399.447 3.240 50 10 GGCAMN Cc1ccc(N2C(=O)/C(=C/c3ccc(N4CCCC4)o3)C(=O)NC2=S)cc1 ZINC000000631906 570212245 /nfs/dbraw/zinc/21/22/45/570212245.db2.gz XOPYHFMYLWWJNA-FOWTUZBSSA-N 0 1 381.457 3.020 50 10 GGCAMN CCN(CC)c1ccc([C@H]2NC(=O)N=C(C)C2C(=O)OCC(F)(F)F)cc1 ZINC000000847975 570226594 /nfs/dbraw/zinc/22/65/94/570226594.db2.gz MFQGOMCNAPVTIO-OAHLLOKOSA-N 0 1 385.386 3.266 50 10 GGCAMN COc1ccc(N2CCN(C[C@@H](O)COCc3ccc(Cl)cc3)CC2)cc1 ZINC000020109683 570240173 /nfs/dbraw/zinc/24/01/73/570240173.db2.gz SOYAEYOGFIIAGA-HXUWFJFHSA-N 0 1 390.911 3.048 50 10 GGCAMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)ccc1O ZINC000001202697 570257594 /nfs/dbraw/zinc/25/75/94/570257594.db2.gz QHCIKJAMPDABNF-MHWRWJLKSA-N 0 1 396.468 3.356 50 10 GGCAMN COc1ccc(Cl)cc1/C=C1\C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000001407300 570262144 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CCCCCCN1C(=O)[N-]C(=O)C(=CNc2ccc([NH+](CC)CC)cc2)C1=O ZINC000100794276 570448073 /nfs/dbraw/zinc/44/80/73/570448073.db2.gz ZGIRXGPPFSTNHA-OBGWFSINSA-N 0 1 386.496 3.487 50 10 GGCAMN O=C1NC(=O)C(=Cc2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)N1 ZINC000002898246 570521379 /nfs/dbraw/zinc/52/13/79/570521379.db2.gz GRXKFOZXBNXDHZ-UHFFFAOYSA-N 0 1 391.210 3.322 50 10 GGCAMN Cc1cccc(Cn2cccc2/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c1 ZINC000013688817 570668521 /nfs/dbraw/zinc/66/85/21/570668521.db2.gz IEBVSBAHUNWETM-UNOMPAQXSA-N 0 1 389.411 3.100 50 10 GGCAMN CCCCS(CCCC)=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O ZINC000013773563 570677658 /nfs/dbraw/zinc/67/76/58/570677658.db2.gz CUZWJYOXRGMVCW-UHFFFAOYSA-N 0 1 394.512 3.488 50 10 GGCAMN O=C(Oc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1)c1cccs1 ZINC000012730051 570706643 /nfs/dbraw/zinc/70/66/43/570706643.db2.gz ANOYFQPLVKLBHM-LGMDPLHJSA-N 0 1 390.420 3.429 50 10 GGCAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001200351 570713730 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/nfs/dbraw/zinc/66/86/61/570668661.db2.gz FXGKMRKANULZKV-UNOMPAQXSA-N 0 1 389.411 3.100 50 10 GGCAMN CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000001233258 1398302597 /nfs/dbraw/zinc/30/25/97/1398302597.db2.gz MLWDZGXOCWXUDU-XMHGGMMESA-N 0 1 377.444 3.195 50 10 GGCAMN CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(OCC)c1 ZINC000002855389 1398320555 /nfs/dbraw/zinc/32/05/55/1398320555.db2.gz LFANURUBTOTLQM-SFQUDFHCSA-N 0 1 396.468 3.315 50 10 GGCAMN Cc1cc([N+](=O)[O-])c(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1Cl ZINC000003043207 1398325926 /nfs/dbraw/zinc/32/59/26/1398325926.db2.gz OQYMTBSRWWCGHC-UHFFFAOYSA-N 0 1 375.724 3.406 50 10 GGCAMN CCN(CC)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc(OC)c1O ZINC000009260790 1398856517 /nfs/dbraw/zinc/85/65/17/1398856517.db2.gz LURJRUSBPVZVKQ-MRXNPFEDSA-N 0 1 387.505 3.482 50 10 GGCAMN Cn1cccc1/C=C1/C(=O)NC(=S)N(c2cccc(Cl)c2Cl)C1=O ZINC000016193539 1399220485 /nfs/dbraw/zinc/22/04/85/1399220485.db2.gz BAJQAUSPQIFVPY-NTMALXAHSA-N 0 1 380.256 3.163 50 10 GGCAMN CN1[C@@H](c2ccccc2F)[C@@H](C[NH2+]Cc2cc(Cl)ccc2[O-])C[C@H]1CO ZINC000020779029 1399352693 /nfs/dbraw/zinc/35/26/93/1399352693.db2.gz GNDLHFUIROURJQ-PTSWNOGYSA-N 0 1 378.875 3.328 50 10 GGCAMN Cc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000001190455 212226744 /nfs/dbraw/zinc/22/67/44/212226744.db2.gz XQEWPPJJSCKDPI-FQEVSTJZSA-N 0 1 379.460 3.432 50 10 GGCAMN CC(=O)n1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c2ccccc21 ZINC000001057827 212211251 /nfs/dbraw/zinc/21/12/51/212211251.db2.gz IXAPDAFCEZGBHW-GZTJUZNOSA-N 0 1 389.436 3.133 50 10 GGCAMN Cc1cccc(N2C(=O)/C(=C/c3ccc(N4CCCCC4)o3)C(=O)NC2=S)c1 ZINC000000631884 212167425 /nfs/dbraw/zinc/16/74/25/212167425.db2.gz JTCJZNBWOCGBQK-GHRIWEEISA-N 0 1 395.484 3.410 50 10 GGCAMN COc1ccc(OC)c(-c2cc3ccc([O-])c(C[NH+]4CCOCC4)c3oc2=O)c1 ZINC000020612232 212151162 /nfs/dbraw/zinc/15/11/62/212151162.db2.gz RCYFBQKKSAQYQT-UHFFFAOYSA-N 0 1 397.427 3.015 50 10 biogenic GGCAMN COc1ccc(-c2cc3ccc([O-])c(C[NH+]4CCOCC4)c3oc2=O)c(OC)c1 ZINC000020612251 212151018 /nfs/dbraw/zinc/15/10/18/212151018.db2.gz LPENLMIBMDGUOZ-UHFFFAOYSA-N 0 1 397.427 3.015 50 10 biogenic GGCAMN CC[NH+]1CCN(Cc2c([O-])ccc3cc(-c4ccc(OC)cc4)c(=O)oc32)CC1 ZINC000020605113 212150630 /nfs/dbraw/zinc/15/06/30/212150630.db2.gz JIJNZIHKDDITLD-UHFFFAOYSA-N 0 1 394.471 3.312 50 10 GGCAMN COc1ccc(N2C(=O)NC(=S)C(=Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000033337337 212111210 /nfs/dbraw/zinc/11/12/10/212111210.db2.gz QOYCBVNXEHYJQW-RIYZIHGNSA-N 0 1 382.397 3.096 50 10 GGCAMN CCN(CC)c1ccc([C@H]2NC(=O)N=C(C)C2C(=O)OCCSC)cc1 ZINC000004142338 220685102 /nfs/dbraw/zinc/68/51/02/220685102.db2.gz DQAPAKZTASGQRC-QGZVFWFLSA-N 0 1 377.510 3.067 50 10 GGCAMN COC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)o1 ZINC000008743238 221054066 /nfs/dbraw/zinc/05/40/66/221054066.db2.gz QPFLTZCGVWDHJN-QGOAFFKASA-N 0 1 388.379 3.195 50 10 GGCAMN CCN(CC)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc(OC)c1O ZINC000009260788 221076007 /nfs/dbraw/zinc/07/60/07/221076007.db2.gz LURJRUSBPVZVKQ-INIZCTEOSA-N 0 1 387.505 3.482 50 10 GGCAMN Cc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)o1 ZINC000012363802 221184595 /nfs/dbraw/zinc/18/45/95/221184595.db2.gz DVWXIWVAMHBWGQ-JYRVWZFOSA-N 0 1 391.246 3.182 50 10 GGCAMN COc1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(C)c3)C2=O)cc1Cl ZINC000012364075 221184992 /nfs/dbraw/zinc/18/49/92/221184992.db2.gz MDYKDNBHFSUMEU-ZROIWOOFSA-N 0 1 386.860 3.488 50 10 GGCAMN O=C(CCC1CC[NH+](Cc2cc(Cl)ccc2[O-])CC1)NC[C@@H]1CCCO1 ZINC000012372965 221186198 /nfs/dbraw/zinc/18/61/98/221186198.db2.gz IXQXIWXTARJMEQ-SFHVURJKSA-N 0 1 380.916 3.333 50 10 GGCAMN Cc1cc2oc(=O)cc(C)c2c(O)c1C1=NN[C@@H](c2ccc3c(c2)OCO3)C1 ZINC000012390045 221188678 /nfs/dbraw/zinc/18/86/78/221188678.db2.gz XKNUSXPXDSTJSA-CYBMUJFWSA-N 0 1 378.384 3.283 50 10 GGCAMN Cc1ccccc1Cn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000013689019 221281266 /nfs/dbraw/zinc/28/12/66/221281266.db2.gz LIZGTYWOOGITSX-UNOMPAQXSA-N 0 1 389.411 3.100 50 10 GGCAMN O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccc(F)cc1 ZINC000013894065 221293251 /nfs/dbraw/zinc/29/32/51/221293251.db2.gz PHUKAJCUPGNXJY-AQTBWJFISA-N 0 1 391.427 3.448 50 10 GGCAMN COC(=O)c1cccc(-c2ccc(/C=C3/C(=O)NN(c4ccccc4)C3=O)o2)c1 ZINC000017146065 221379376 /nfs/dbraw/zinc/37/93/76/221379376.db2.gz MKSPFNHAZWNGBZ-AQTBWJFISA-N 0 1 388.379 3.195 50 10 GGCAMN Cc1cc(/C=C2/C(=O)NC(=O)N(C(C)(C)C)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000017207633 221381245 /nfs/dbraw/zinc/38/12/45/221381245.db2.gz KBHHCBIWDVQXFR-BOPFTXTBSA-N 0 1 383.423 3.494 50 10 GGCAMN CC[NH+](CC)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000096449826 136187053 /nfs/dbraw/zinc/18/70/53/136187053.db2.gz KYSWIOKGVUYIDY-RGEXLXHISA-N 0 1 392.459 3.420 50 10 GGCAMN Cc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)s1 ZINC000008798882 136195724 /nfs/dbraw/zinc/19/57/24/136195724.db2.gz GQTZVFZDTVTOEE-GOSISDBHSA-N 0 1 393.578 3.020 50 10 GGCAMN Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)C(=O)NC2=S)c(C)c1 ZINC000001219790 136196178 /nfs/dbraw/zinc/19/61/78/136196178.db2.gz XKQDOIQDCINBHT-MDWZMJQESA-N 0 1 386.860 3.494 50 10 GGCAMN O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(O)c(Cl)c1 ZINC000001173885 136196261 /nfs/dbraw/zinc/19/62/61/136196261.db2.gz VAMWTLAHBKAGEC-JXMROGBWSA-N 0 1 376.796 3.016 50 10 GGCAMN O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCCCC2)o1 ZINC000001176636 136196276 /nfs/dbraw/zinc/19/62/76/136196276.db2.gz ITORUNOZRUDVHM-DTQAZKPQSA-N 0 1 381.457 3.101 50 10 GGCAMN CN(C)c1ccc([C@H]2NC[C@@H](CSc3nnc(-c4ccncc4)s3)O2)cc1 ZINC000055243012 222018483 /nfs/dbraw/zinc/01/84/83/222018483.db2.gz OOBBGTAAIFPBQM-IRXDYDNUSA-N 0 1 399.545 3.445 50 10 GGCAMN CC(C)[C@@H]1CN(Cc2ccc(O)c(O)c2)CCC(=O)N1Cc1ccc(F)cc1 ZINC000071763966 222195695 /nfs/dbraw/zinc/19/56/95/222195695.db2.gz YWHXZHMVARBAGR-IBGZPJMESA-N 0 1 386.467 3.496 50 10 GGCAMN COc1ccc(N2CCN(CCOc3ccc4c(C)cc(=O)oc4c3)CC2)cc1 ZINC000059938894 536698725 /nfs/dbraw/zinc/69/87/25/536698725.db2.gz JPWMUZSDMPUGAK-UHFFFAOYSA-N 0 1 394.471 3.311 50 10 GGCAMN Cc1ccc(N2NC(=O)/C(=C/c3cc(Br)ccc3O)C2=O)cc1C ZINC000004460728 564203462 /nfs/dbraw/zinc/20/34/62/564203462.db2.gz DJNMRYXILIOFKU-DHDCSXOGSA-N 0 1 387.233 3.233 50 10 GGCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(O)c(Cl)c1 ZINC000004551292 564204296 /nfs/dbraw/zinc/20/42/96/564204296.db2.gz CCOGCXPBPZHPKX-GHXNOFRVSA-N 0 1 376.796 3.016 50 10 GGCAMN O=C(NN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S)c1cccs1 ZINC000006926695 564230358 /nfs/dbraw/zinc/23/03/58/564230358.db2.gz ALTNZLFUQXJIDZ-XYOKQWHBSA-N 0 1 391.455 3.203 50 10 GGCAMN COc1ccc(O)c(CN2CCN(Cc3ccc(Br)cc3)CC2)c1 ZINC000019362055 564302965 /nfs/dbraw/zinc/30/29/65/564302965.db2.gz WEUOUZYUGSCCBS-UHFFFAOYSA-N 0 1 391.309 3.481 50 10 GGCAMN O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)C1=CNc1ccccc1Cl ZINC000100401547 570271835 /nfs/dbraw/zinc/27/18/35/570271835.db2.gz PQRADICNUFJYMI-KAMYIIQDSA-N 0 1 387.798 3.096 50 10 GGCAMN CN(C)CCCNc1cc(N2CCCC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000006664689 570279890 /nfs/dbraw/zinc/27/98/90/570279890.db2.gz BDZHYZOSMDIHSK-UHFFFAOYSA-N 0 1 392.503 3.008 50 10 GGCAMN CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)c(OC)c1 ZINC000000665204 570286711 /nfs/dbraw/zinc/28/67/11/570286711.db2.gz QKOUEYHJUZNYFQ-AQTBWJFISA-N 0 1 399.491 3.336 50 10 GGCAMN O=C1NC(=O)C(=Cc2ccccc2Oc2cccc(C(F)(F)F)c2)C(=O)N1 ZINC000004050236 570355635 /nfs/dbraw/zinc/35/56/35/570355635.db2.gz CJAUKEOBXGLFNO-UHFFFAOYSA-N 0 1 376.290 3.247 50 10 GGCAMN COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc([O-])c(C[NH2+]CCCO)c32)cc1 ZINC000005073598 570428366 /nfs/dbraw/zinc/42/83/66/570428366.db2.gz WGRMFPXFECGWNR-UHFFFAOYSA-N 0 1 385.420 3.033 50 10 GGCAMN O=C1NC(=O)C(=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1 ZINC000002905095 570521709 /nfs/dbraw/zinc/52/17/09/570521709.db2.gz ZQLDJRQARHPFFV-UHFFFAOYSA-N 0 1 379.803 3.092 50 10 biogenic GGCAMN COc1ccc(N2CCN(C[C@H](O)CO[C@@H]3C[C@H](C)CC(C)(C)C3)CC2)cc1 ZINC000239415247 570544236 /nfs/dbraw/zinc/54/42/36/570544236.db2.gz UBJHMGJIUMQJAG-RCZSKKKRSA-N 0 1 390.568 3.410 50 10 GGCAMN COc1cc([N+](=O)[O-])cc([C@@H]2Nc3sc4c(c3C(=O)N2)CCCC4)c1O ZINC000035531423 570554104 /nfs/dbraw/zinc/55/41/04/570554104.db2.gz GNBIGQZHINTSRN-HNNXBMFYSA-N 0 1 375.406 3.103 50 10 GGCAMN COc1cc([N+](=O)[O-])cc([C@H]2Nc3sc4c(c3C(=O)N2)CCCC4)c1O ZINC000035531425 570554175 /nfs/dbraw/zinc/55/41/75/570554175.db2.gz GNBIGQZHINTSRN-OAHLLOKOSA-N 0 1 375.406 3.103 50 10 GGCAMN COCC1=NN(c2ccccc2)C(=O)C1=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000005576012 570659339 /nfs/dbraw/zinc/65/93/39/570659339.db2.gz BLBJXRFPLLEOLV-CPNJWEJPSA-N 0 1 388.427 3.319 50 10 GGCAMN Cc1cc(C)c(N2C(=O)C(=CNCc3ccccc3)C(=O)NC2=S)c(C)c1 ZINC000005885990 570801373 /nfs/dbraw/zinc/80/13/73/570801373.db2.gz RYULGKOGIBRSME-ATVHPVEESA-N 0 1 379.485 3.033 50 10 GGCAMN CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000004700142 570844014 /nfs/dbraw/zinc/84/40/14/570844014.db2.gz SUEDETBJNDYYLO-PDGQHHTCSA-N 0 1 390.395 3.494 50 10 GGCAMN COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(C)cc4)[nH]n3)CC2)cc1 ZINC000044838624 570979146 /nfs/dbraw/zinc/97/91/46/570979146.db2.gz GITLFWBZPIZRIP-UHFFFAOYSA-N 0 1 376.460 3.356 50 10 GGCAMN COc1ccc(N2CCN(C[C@@H](O)COc3ccc(C(C)C)cc3)CC2)cc1 ZINC000023224607 570988126 /nfs/dbraw/zinc/98/81/26/570988126.db2.gz KUJVHTBDOQLVJR-OAQYLSRUSA-N 0 1 384.520 3.381 50 10 GGCAMN COc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(C(C)C)cc3)C2=O)cc1 ZINC000001197361 1398302200 /nfs/dbraw/zinc/30/22/00/1398302200.db2.gz ZNFAJIUZEZNSIK-XDHOZWIPSA-N 0 1 378.428 3.481 50 10 GGCAMN CCOc1cc(C=C2C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)ccc1O ZINC000002281574 1398306156 /nfs/dbraw/zinc/30/61/56/1398306156.db2.gz SFQOBGJTPXPJNS-LFIBNONCSA-N 0 1 398.390 3.475 50 10 GGCAMN COc1cc(C)c(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1C(C)C ZINC000015800108 1399192820 /nfs/dbraw/zinc/19/28/20/1399192820.db2.gz FWSPPISSUJBEJR-YVLHZVERSA-N 0 1 382.416 3.382 50 10 GGCAMN COc1ccc(N2CCN(CCCOc3ccc4ccc(=O)oc4c3)CC2)cc1 ZINC000096028218 1410322868 /nfs/dbraw/zinc/32/28/68/1410322868.db2.gz ASMIJHJPVZMASJ-UHFFFAOYSA-N 0 1 394.471 3.393 50 10 GGCAMN CN(C)CCC[NH2+][C@H](CC(=O)Nc1ccc(/N=N\c2ccccc2)cc1)C(=O)[O-] ZINC000101090858 1410440924 /nfs/dbraw/zinc/44/09/24/1410440924.db2.gz KJRNIEOGPMQUII-KRXRYSOXSA-N 0 1 397.479 3.425 50 10 GGCAMN CC(=O)Nc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000102498672 1410640151 /nfs/dbraw/zinc/64/01/51/1410640151.db2.gz QWEBZKXPKDSEMV-BOPFTXTBSA-N 0 1 394.456 3.108 50 10 GGCAMN COc1cc(-c2c3c[nH]nc3nc3c4ccc(O)c(O)c4oc32)cc(O)c1O ZINC000217876781 1433364671 /nfs/dbraw/zinc/36/46/71/1433364671.db2.gz HUTAOJHUKDAZMS-UHFFFAOYSA-N 0 1 379.328 3.355 50 10 biogenic GGCAMN