smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1cc(CNCC2(N3CCCCC3)Cc3ccccc3C2)no1 ZINC000019789817 182149387 /nfs/dbraw/zinc/14/93/87/182149387.db2.gz BXIKGFFCLRQFRG-UHFFFAOYSA-N 0 3 311.429 2.788 2 0 DFAFHN COc1cc2cc3[n+](cc2cc1[O-])CCc1cc2c(cc1-3)OCO2 ZINC000040379402 183058102 /nfs/dbraw/zinc/05/81/02/183058102.db2.gz SORAPALRGLZEFI-UHFFFAOYSA-O 0 3 322.340 2.793 1 0 DFAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCc2ccccc21 ZINC000068314605 134841031 /nfs/dbraw/zinc/84/10/31/134841031.db2.gz KRHADFQFXOESJZ-SFHVURJKSA-N 0 3 324.424 2.858 1 0 DFAFHN O=C1CS[C@@H](c2cccc(F)c2)N1CCN1CCCCC1 ZINC000096928632 185392206 /nfs/dbraw/zinc/39/22/06/185392206.db2.gz NKHUSNNOPDBRIE-INIZCTEOSA-N 0 3 308.422 2.886 1 0 DFAFHN CN(C)CCn1c2ccc(OC(F)(F)F)cc2sc1=N ZINC000003778510 181045194 /nfs/dbraw/zinc/04/51/94/181045194.db2.gz WMBAMRUWUZBXAH-UHFFFAOYSA-N 0 3 305.325 2.642 1 0 DFAFHN CC(=O)N1CCc2cc([C@H](O)CN(C)Cc3ccccc3)ccc21 ZINC000020287281 182203443 /nfs/dbraw/zinc/20/34/43/182203443.db2.gz MTTPYKQHSMFVID-HXUWFJFHSA-N 0 3 324.424 2.761 1 0 DFAFHN c1ccc2c(c1)OCc1ncccc1[C@H]2N[C@@H]1CN2CCC1CC2 ZINC000027864864 182494041 /nfs/dbraw/zinc/49/40/41/182494041.db2.gz RJMNODQBBOUNLZ-YLJYHZDGSA-N 0 3 321.424 2.747 1 0 DFAFHN CC(C)(C)C[C@@H](N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl ZINC000058592637 184124230 /nfs/dbraw/zinc/12/42/30/184124230.db2.gz DEUSPAYNLHIUSL-GFCCVEGCSA-N 0 3 321.808 2.884 1 0 DFAFHN C/C=C(\C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)/C(C)=C/C)C[C@@H]1N2C ZINC000095910805 560057714 /nfs/dbraw/zinc/05/77/14/560057714.db2.gz MJJVORBCNQQRMU-UWXIBPRXSA-N 0 3 321.417 2.609 1 0 biogenic,in-vitro DFAFHN COC(=O)CCCC[C@@H]1c2cc(OC)c(OC)cc2CCN1C ZINC000096923190 185391610 /nfs/dbraw/zinc/39/16/10/185391610.db2.gz ACXNLUWADFUZTG-OAHLLOKOSA-N 0 3 321.417 2.966 1 0 DFAFHN Cn1cc(CN2[C@@H]3CC[C@@H](C3)[C@@H]2COc2ccc(F)cc2)cn1 ZINC000019290624 182112704 /nfs/dbraw/zinc/11/27/04/182112704.db2.gz UKCQTJGDGHGAPE-LESCRADOSA-N 0 3 315.392 2.991 2 0 DFAFHN COc1cccc(CN2CCC[C@@H](NCc3ccncc3)C2)c1 ZINC000019300898 182114230 /nfs/dbraw/zinc/11/42/30/182114230.db2.gz RFVAAQHDTGHGNV-GOSISDBHSA-N 0 3 311.429 2.844 2 0 DFAFHN CC[C@]1(c2nc3c(cccc3C(N)=O)[nH]2)CCCN1C(C)C ZINC000040974344 183153949 /nfs/dbraw/zinc/15/39/49/183153949.db2.gz XHKSZQPKWNRLCP-QGZVFWFLSA-N 0 3 300.406 2.771 1 0 DFAFHN CCc1nc(-c2ccccc2)n2cc(N3CCNCC3)ccc12 ZINC000072176407 191070297 /nfs/dbraw/zinc/07/02/97/191070297.db2.gz JTZKJXSPRHRGPU-UHFFFAOYSA-N 0 3 306.413 2.973 1 0 DFAFHN CCC(CC)N1CCN(CCc2ccccc2)[C@@H](CCO)C1 ZINC000022932956 182342333 /nfs/dbraw/zinc/34/23/33/182342333.db2.gz LTBKQXXYJUVLHQ-IBGZPJMESA-N 0 3 304.478 2.786 3 0 DFAFHN CCN(CC)C[C@@H](C(=O)Nc1cccc(OC)c1)N(CC)CC ZINC000026004104 182427645 /nfs/dbraw/zinc/42/76/45/182427645.db2.gz GBROHECICRVNIS-KRWDZBQOSA-N 0 3 321.465 2.686 1 0 DFAFHN COc1cccc(-c2cccc([C@@]3(C)NC(=N)CN3C(C)=O)c2)c1 ZINC000096906038 185390746 /nfs/dbraw/zinc/39/07/46/185390746.db2.gz SQWQHNDHYHUWMQ-IBGZPJMESA-N 0 3 323.396 2.754 1 0 DFAFHN Cc1nccn1CC1(O)CCN(Cc2c[nH]c3ccccc23)CC1 ZINC000019287956 182112576 /nfs/dbraw/zinc/11/25/76/182112576.db2.gz MAWLFRMYCBKVKQ-UHFFFAOYSA-N 0 3 324.428 2.700 2 0 DFAFHN c1c2ccccc2nn1CCN1CCC(Oc2cccnc2)CC1 ZINC000019113210 182104522 /nfs/dbraw/zinc/10/45/22/182104522.db2.gz JFUYPXLUMVEMKF-UHFFFAOYSA-N 0 3 322.412 2.975 2 0 DFAFHN Cc1cc(F)ccc1-c1ccccc1C[C@@H]1CNCCNC1=O ZINC000019571573 182131572 /nfs/dbraw/zinc/13/15/72/182131572.db2.gz YKJLFCLHVFVTMX-OAHLLOKOSA-N 0 3 312.388 2.679 2 0 DFAFHN CC(C)n1cc(CN2CCN(C)[C@@H](CCO)C2)c2ccccc21 ZINC000020863953 182250240 /nfs/dbraw/zinc/25/02/40/182250240.db2.gz NUHSFPCVQZCFES-KRWDZBQOSA-N 0 3 315.461 2.721 3 0 DFAFHN CCCNC(=O)[C@]1(C)CCCN(Cc2ccc3c(c2)OCO3)C1 ZINC000061905263 184194242 /nfs/dbraw/zinc/19/42/42/184194242.db2.gz CZLUYTCBEWWBFO-GOSISDBHSA-N 0 3 318.417 2.544 3 0 DFAFHN O=c1[n-]c(C2C[NH2+]C2)nc2c3cc(Br)ccc3oc21 ZINC000084757276 192465568 /nfs/dbraw/zinc/46/55/68/192465568.db2.gz VYHCLYDDXNTHAU-UHFFFAOYSA-N 0 3 320.146 2.531 1 0 DFAFHN Cc1cc(NCCN(C)C)n2nc(-c3cccs3)cc2n1 ZINC000004400302 181107595 /nfs/dbraw/zinc/10/75/95/181107595.db2.gz VUWFMNIAVRCQHW-UHFFFAOYSA-N 0 3 301.419 2.740 3 0 DFAFHN CN(C)c1cc([C@@H](N)Cc2ccccc2)nc(-c2cccnc2)n1 ZINC000019584328 182131772 /nfs/dbraw/zinc/13/17/72/182131772.db2.gz LDQHUUGRQGTDFG-INIZCTEOSA-N 0 3 319.412 2.847 2 0 DFAFHN O=C1N(CCN2CCCCCC2)CCN1c1ccc(F)cc1 ZINC000049045320 183705186 /nfs/dbraw/zinc/70/51/86/183705186.db2.gz XNCGQUVERWAFRR-UHFFFAOYSA-N 0 3 305.397 2.944 1 0 DFAFHN COc1cc2c3c(c1OC)[C@]1(C[C@H]3N(C)CC2)CCC=C[C@@H]1O ZINC000095912407 560057166 /nfs/dbraw/zinc/05/71/66/560057166.db2.gz SWVBJVFCHJFRAZ-WTANOLMUSA-N 0 3 315.413 2.585 1 0 biogenic,in-vitro DFAFHN Cc1cccc(-c2nc3c(cccc3C(=O)NCCN(C)C)[nH]2)c1 ZINC000001613470 180879075 /nfs/dbraw/zinc/87/90/75/180879075.db2.gz ROTUHCRDNIKGHB-UHFFFAOYSA-N 0 3 322.412 2.830 1 0 DFAFHN O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1 ZINC000003955981 181058814 /nfs/dbraw/zinc/05/88/14/181058814.db2.gz WGCBBOZAQHOPAP-IBGZPJMESA-N 0 3 322.412 2.609 1 0 DFAFHN O=C(c1ccco1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1 ZINC000003955908 181058819 /nfs/dbraw/zinc/05/88/19/181058819.db2.gz MXIWXHVXCBUHOM-SFHVURJKSA-N 0 3 311.385 2.807 1 0 DFAFHN CCN1CCC[C@H]1CNC(=O)c1cc2ccc3cccnc3c2[nH]1 ZINC000020575407 182234878 /nfs/dbraw/zinc/23/48/78/182234878.db2.gz ICWDWHAIZVWIDH-HNNXBMFYSA-N 0 3 322.412 2.930 1 0 DFAFHN CNc1nc(NC[C@@H]2CCN(C)C2)nc2ccc(Cl)cc21 ZINC000040392114 183060007 /nfs/dbraw/zinc/06/00/07/183060007.db2.gz WHDUNKYGGPSGFZ-JTQLQIEISA-N 0 3 305.813 2.689 1 0 DFAFHN CN1CCN(C[C@H](c2ccc(F)cc2)C2(O)CCCCC2)CC1 ZINC000040394520 183060564 /nfs/dbraw/zinc/06/05/64/183060564.db2.gz GSZWPQINNYSRIQ-GOSISDBHSA-N 0 3 320.452 2.852 1 0 in-vitro DFAFHN Cc1nc(CN)cc(-c2ccc(Cl)cc2Cl)c1C(N)=O ZINC000066114432 184390768 /nfs/dbraw/zinc/39/07/68/184390768.db2.gz CQZPUEQAWQFHMQ-UHFFFAOYSA-N 0 3 310.184 2.921 1 0 DFAFHN CC[C@@]12CCCN3CC[C@@]4(O)c5ccccc5N(C(=O)CC1)[C@@]342 ZINC000096905606 185390647 /nfs/dbraw/zinc/39/06/47/185390647.db2.gz DUUKAPWRHRHNBO-GUDVDZBRSA-N 0 3 312.413 2.607 1 0 DFAFHN CN1CCC(OC(=O)Cc2cccc(C(F)(F)F)c2)CC1 ZINC000096909244 185391108 /nfs/dbraw/zinc/39/11/08/185391108.db2.gz ZHMNAZUWWAHUOT-UHFFFAOYSA-N 0 3 301.308 2.885 1 0 DFAFHN CCS(=O)(=O)NC[C@H](c1ccccc1)N1CCCCCC1 ZINC000064274919 190702468 /nfs/dbraw/zinc/70/24/68/190702468.db2.gz XJZNFCWNRLQLQL-MRXNPFEDSA-N 0 3 310.463 2.543 1 0 DFAFHN O=S(=O)(c1ccccc1)c1ccc2oc3c(c2c1)CCNC3 ZINC000073224492 191296050 /nfs/dbraw/zinc/29/60/50/191296050.db2.gz ILUMPMYJXUWNQS-UHFFFAOYSA-N 0 3 313.378 2.911 1 0 DFAFHN CN1CCN(CCCCN2c3cccc4cccc(c34)C2=O)CC1 ZINC000022930392 182341769 /nfs/dbraw/zinc/34/17/69/182341769.db2.gz NYKWIZDBKIIJPG-UHFFFAOYSA-N 0 3 323.440 2.828 1 0 DFAFHN O=C1O[C@]2(CN1c1ccc3ncccc3c1)CN1CCC2CC1 ZINC000040565686 183104020 /nfs/dbraw/zinc/10/40/20/183104020.db2.gz DBSYPJWIPASPFS-SFHVURJKSA-N 0 3 309.369 2.656 1 0 DFAFHN CC(C)n1nc(-c2ccc3nccc(N)c3c2)c2c1ncnc2N ZINC000064479882 184297953 /nfs/dbraw/zinc/29/79/53/184297953.db2.gz GDPCGYDMVIPGLD-UHFFFAOYSA-N 0 3 319.372 2.787 1 0 DFAFHN CC/C=C\[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)C1CCCC1 ZINC000005954602 181300546 /nfs/dbraw/zinc/30/05/46/181300546.db2.gz HCWJBVIFDNMRAA-DMMBRJPQSA-N 0 3 307.434 2.511 1 0 DFAFHN CNc1nc(NC[C@H]2CCN(C)C2)nc2ccc(Cl)cc21 ZINC000040392117 183060018 /nfs/dbraw/zinc/06/00/18/183060018.db2.gz WHDUNKYGGPSGFZ-SNVBAGLBSA-N 0 3 305.813 2.689 1 0 DFAFHN Cc1cccc(-c2cnn3c2nc(C)cc3NCCN(C)C)c1 ZINC000095563296 185380045 /nfs/dbraw/zinc/38/00/45/185380045.db2.gz IQBIPXDJHCIJKA-UHFFFAOYSA-N 0 3 309.417 2.987 1 0 DFAFHN N[C@@H](CNC(=O)Nc1ccc2nnsc2c1)c1ccccc1 ZINC000095582619 185381036 /nfs/dbraw/zinc/38/10/36/185381036.db2.gz OKICSQNGXCYUJC-LBPRGKRZSA-N 0 3 313.386 2.513 1 0 DFAFHN O=S(=O)(c1ccccc1)c1ccc2c(c1)oc1c2CCNC1 ZINC000073224736 191295299 /nfs/dbraw/zinc/29/52/99/191295299.db2.gz HKCRMSMUMPAIPI-UHFFFAOYSA-N 0 3 313.378 2.911 1 0 DFAFHN CC(C)/C=C\[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)C1CCCC1 ZINC000005954629 181300572 /nfs/dbraw/zinc/30/05/72/181300572.db2.gz PZSSHNWVJGSMGY-GNQBBTMLSA-N 0 3 321.461 2.757 1 0 DFAFHN Cc1oc2c(cc3c(C)cc(=O)oc3c2C)c1CNCCO ZINC000006069626 181310990 /nfs/dbraw/zinc/31/09/90/181310990.db2.gz GEUFHXIJTOGPOA-UHFFFAOYSA-N 0 3 301.342 2.546 1 0 DFAFHN Cc1cc(F)ccc1-c1ccccc1C[C@H]1CNCCNC1=O ZINC000019571576 182131151 /nfs/dbraw/zinc/13/11/51/182131151.db2.gz YKJLFCLHVFVTMX-HNNXBMFYSA-N 0 3 312.388 2.679 2 0 DFAFHN CN(C)CCN(Cc1cccnc1)CC1=Cc2ccccc2OC1 ZINC000022931581 182342853 /nfs/dbraw/zinc/34/28/53/182342853.db2.gz WUFAPIXIDFZIBY-UHFFFAOYSA-N 0 3 323.440 2.921 2 0 DFAFHN O=S(=O)(NC[C@H](c1ccccc1)N1CCCCCC1)C1CC1 ZINC000058511979 184121195 /nfs/dbraw/zinc/12/11/95/184121195.db2.gz BWVLLQOIECMNSP-QGZVFWFLSA-N 0 3 322.474 2.686 1 0 DFAFHN COc1ccc(CN(C)C[C@@H]2CCCCN2C)c(OC)c1OC ZINC000019740112 295125080 /nfs/dbraw/zinc/12/50/80/295125080.db2.gz XXRFGAABDWHRRQ-HNNXBMFYSA-N 0 3 322.449 2.629 2 0 DFAFHN [O-]n1ncc(C2CC[NH2+]CC2)c1-c1c[nH]c(-c2ccccc2)n1 ZINC000096913324 185391223 /nfs/dbraw/zinc/39/12/23/185391223.db2.gz DPISUGVHZBSEIR-UHFFFAOYSA-N 0 3 309.373 2.645 1 0 DFAFHN COC(=O)CCCC[C@H]1c2cc(OC)c(OC)cc2CCN1C ZINC000096923189 185391602 /nfs/dbraw/zinc/39/16/02/185391602.db2.gz ACXNLUWADFUZTG-HNNXBMFYSA-N 0 3 321.417 2.966 1 0 DFAFHN COc1ccccc1[C@H]1SCC(=O)N1CCN1CCCCC1 ZINC000096928643 185392264 /nfs/dbraw/zinc/39/22/64/185392264.db2.gz IYTGDTQBCGMVBH-QGZVFWFLSA-N 0 3 320.458 2.755 1 0 DFAFHN CCc1nn(-c2ccccc2)c2cc(N3CCNCC3)ccc12 ZINC000072176028 191071452 /nfs/dbraw/zinc/07/14/52/191071452.db2.gz PZZSAGCCWWPBMQ-UHFFFAOYSA-N 0 3 306.413 2.998 1 0 DFAFHN Cn1c2ccccc2c2c1ccn([C@@H]1CN3CCC1CC3)c2=O ZINC000003778389 181045135 /nfs/dbraw/zinc/04/51/35/181045135.db2.gz OLJPPWKUJOXYBN-QGZVFWFLSA-N 0 3 307.397 2.760 1 0 DFAFHN COc1ccccc1CN1CCC2(CC1)CCN(C(C)=O)CC2 ZINC000003955899 181058747 /nfs/dbraw/zinc/05/87/47/181058747.db2.gz BPJXXWKLKHSBFA-UHFFFAOYSA-N 0 3 316.445 2.920 1 0 DFAFHN COc1cccc(CN2CCC[C@H](NCc3ccncc3)C2)c1 ZINC000019300899 182114474 /nfs/dbraw/zinc/11/44/74/182114474.db2.gz RFVAAQHDTGHGNV-SFHVURJKSA-N 0 3 311.429 2.844 2 0 DFAFHN Fc1cccc(F)c1O[C@@H](Cc1ccccc1)[C@@H]1CNCCO1 ZINC000040949406 183150922 /nfs/dbraw/zinc/15/09/22/183150922.db2.gz ZVXWSRHRVJCNFV-IRXDYDNUSA-N 0 3 319.351 2.943 1 0 DFAFHN COc1ccc2c(c1)c1c(n2C(=O)c2ccccc2)CCNC1 ZINC000049807691 183759957 /nfs/dbraw/zinc/75/99/57/183759957.db2.gz SSJCYIYLFOYNBK-UHFFFAOYSA-N 0 3 306.365 2.984 1 0 DFAFHN CCCNC(=O)[C@@]1(C)CCCN(Cc2ccc3c(c2)OCO3)C1 ZINC000061905264 184194231 /nfs/dbraw/zinc/19/42/31/184194231.db2.gz CZLUYTCBEWWBFO-SFHVURJKSA-N 0 3 318.417 2.544 3 0 DFAFHN O=C1CS[C@H](c2cccc(F)c2)N1CCN1CCCCC1 ZINC000096928631 185392321 /nfs/dbraw/zinc/39/23/21/185392321.db2.gz NKHUSNNOPDBRIE-MRXNPFEDSA-N 0 3 308.422 2.886 1 0 DFAFHN CCCN1C[C@@H]2CCC[C@@]3(C1)C(=O)NC1(CCCCC1)N=C23 ZINC000002700784 283354675 /nfs/dbraw/zinc/35/46/75/283354675.db2.gz NDSKNSYQFVBUKC-YOEHRIQHSA-N 0 3 303.450 2.730 1 0 DFAFHN OCCN1CCN([C@H]2C[C@@H](c3ccccc3)c3ccccc32)CC1 ZINC000022937718 182342067 /nfs/dbraw/zinc/34/20/67/182342067.db2.gz UAAUMFKLNOFEDU-SFTDATJTSA-N 0 3 322.452 2.873 1 0 DFAFHN COc1cc(O)cc2c1CCN1CCC3=CC[C@H](OC)C[C@]321 ZINC000095910142 560059047 /nfs/dbraw/zinc/05/90/47/560059047.db2.gz RDXIEGVPUDECJS-KSSFIOAISA-N 0 3 301.386 2.593 1 0 biogenic,in-vitro DFAFHN CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO ZINC000014419894 560221260 /nfs/dbraw/zinc/22/12/60/560221260.db2.gz LKHKEQFLKWCGTG-BBWFWOEESA-N 0 3 303.487 2.585 1 0 in-vitro DFAFHN O=C([C@@H](Cc1ccccc1)c1ccccc1)N1CCCNCC1 ZINC000095555414 185379793 /nfs/dbraw/zinc/37/97/93/185379793.db2.gz PKDSUOPRWXGATL-IBGZPJMESA-N 0 3 308.425 2.835 1 0 DFAFHN N[C@H](CNC(=O)Nc1ccc2nnsc2c1)c1ccccc1 ZINC000095582618 185381305 /nfs/dbraw/zinc/38/13/05/185381305.db2.gz OKICSQNGXCYUJC-GFCCVEGCSA-N 0 3 313.386 2.513 1 0 DFAFHN Cc1c2c(c(C)c(O)c1C)[C@H](CN1CCN(C)CC1)C(C)(C)O2 ZINC000022444742 182321536 /nfs/dbraw/zinc/32/15/36/182321536.db2.gz PDDUBUNHOQKCOS-HNNXBMFYSA-N 0 3 318.461 2.819 1 0 DFAFHN c1cnc(N2CCCCCCC2)c(CNC[C@@H]2CCOC2)c1 ZINC000039372135 183016990 /nfs/dbraw/zinc/01/69/90/183016990.db2.gz STCKVNWHJQVKON-INIZCTEOSA-N 0 3 303.450 2.978 1 0 DFAFHN Cc1cccc2nc(-c3cccnc3NCCN(C)C)oc(=O)c12 ZINC000042921238 183318209 /nfs/dbraw/zinc/31/82/09/183318209.db2.gz PPWHPFPLUVQVDH-UHFFFAOYSA-N 0 3 324.384 2.532 1 0 DFAFHN Cc1ccc2c3c(ccc(N(C)Cc4ccnnc4)c31)NC2=N ZINC000013741459 581093097 /nfs/dbraw/zinc/09/30/97/581093097.db2.gz HTFYATMTEQCAPK-UHFFFAOYSA-N 0 3 303.369 2.925 1 0 DFAFHN Cc1nc(Nc2cnccn2)cc([C@H]2CCCN(C(C)C)C2)n1 ZINC000072360150 191130940 /nfs/dbraw/zinc/13/09/40/191130940.db2.gz SRFJBNWYWLZGPM-AWEZNQCLSA-N 0 3 312.421 2.906 1 0 DFAFHN CN(C)CCN(Cc1cccnc1)Cc1c(F)cccc1F ZINC000022931556 182342898 /nfs/dbraw/zinc/34/28/98/182342898.db2.gz RKQRVRLRZVIQHJ-UHFFFAOYSA-N 0 3 305.372 2.924 2 0 DFAFHN C[C@H](O)c1ccc2c(c1)[C@@H](N1CCCCC1)[C@H](O)C(C)(C)O2 ZINC000029328784 182560737 /nfs/dbraw/zinc/56/07/37/182560737.db2.gz XVOAVQQFEBUIBF-VUCTXSBTSA-N 0 3 305.418 2.799 1 0 DFAFHN CN1CCC(Oc2nc(N)nc3c2CCCC32CCCC2)CC1 ZINC000049067109 183709481 /nfs/dbraw/zinc/70/94/81/183709481.db2.gz WGLAOYZEGTWIIG-UHFFFAOYSA-N 0 3 316.449 2.680 1 0 DFAFHN O=C1c2ccc(-c3ccncc3)cc2CCN1CCN1CCCC1 ZINC000059113825 184134883 /nfs/dbraw/zinc/13/48/83/184134883.db2.gz OYOUUSCAVHSQKA-UHFFFAOYSA-N 0 3 321.424 2.843 1 0 DFAFHN O=c1cc(-c2ccccc2)c2ccccc2n1C[C@H]1CNCCO1 ZINC000095586635 185381708 /nfs/dbraw/zinc/38/17/08/185381708.db2.gz NCANIKGDAMBPHY-MRXNPFEDSA-N 0 3 320.392 2.657 1 0 DFAFHN CCOc1cccc(-c2nc(CN3CCCN(C)CC3)co2)c1 ZINC000072102695 191036511 /nfs/dbraw/zinc/03/65/11/191036511.db2.gz XWNRIEYCWFSYDO-UHFFFAOYSA-N 0 3 315.417 2.878 1 0 DFAFHN CN([C@H]1CCCC[C@H]1N1CCCC1)S(=O)(=O)c1ccccc1 ZINC000001657951 180885093 /nfs/dbraw/zinc/88/50/93/180885093.db2.gz HIBDABZFAXNNBV-DLBZAZTESA-N 0 3 322.474 2.714 1 0 DFAFHN Cc1csc(-c2nc(CN)[nH]c2-c2ccc3c(c2)OCO3)n1 ZINC000073312217 191303295 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0 DFAFHN CC(C)(NCCc1ccccc1)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040919134 183149101 /nfs/dbraw/zinc/14/91/01/183149101.db2.gz GZKVRDGDEALMRH-UHFFFAOYSA-N 0 3 322.412 2.729 1 0 DFAFHN Oc1ccc2c(c1)CCN(CCCOc1ccccc1)C[C@@H]2O ZINC000064560874 184300304 /nfs/dbraw/zinc/30/03/04/184300304.db2.gz QAIBKBYIWSEHQG-IBGZPJMESA-N 0 3 313.397 2.753 1 0 DFAFHN Cc1ccc(N2CC[C@H]3[C@@H]2CCN3Cc2ccsc2)nn1 ZINC000299841907 257103941 /nfs/dbraw/zinc/10/39/41/257103941.db2.gz BJBJTPSAQOAOQQ-GJZGRUSLSA-N 0 3 300.431 2.700 1 0 DFAFHN COc1cc(C[C@@H]2NCCc3cc(OC)c(O)cc32)ccc1O ZINC000000895698 560178889 /nfs/dbraw/zinc/17/88/89/560178889.db2.gz WQTCGADWPORGNB-AWEZNQCLSA-N 0 3 315.369 2.545 1 0 in-vitro DFAFHN CC(=O)c1c[nH]c2ccc(-c3cncc(NCCN(C)C)n3)cc12 ZINC000169348296 197744471 /nfs/dbraw/zinc/74/44/71/197744471.db2.gz XCFUDZRWDUZQLU-UHFFFAOYSA-N 0 3 323.400 2.801 1 0 DFAFHN CCC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OCNC ZINC000085597524 290907873 /nfs/dbraw/zinc/90/78/73/290907873.db2.gz WZHUVGMMRDZBCN-OAHLLOKOSA-N 0 3 309.406 2.655 1 0 biogenic,in-vitro DFAFHN CN1CCC(OC(=O)[C@@](C)(c2ccccc2)N2CCCC2)CC1 ZINC000073157276 191286371 /nfs/dbraw/zinc/28/63/71/191286371.db2.gz FWPJONCBQIJIRI-LJQANCHMSA-N 0 3 316.445 2.635 1 0 DFAFHN CC/C=C\[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)C1CCCC1 ZINC000005954599 181300589 /nfs/dbraw/zinc/30/05/89/181300589.db2.gz HCWJBVIFDNMRAA-LMMHBUMZSA-N 0 3 307.434 2.511 1 0 DFAFHN COc1ccc(CN(C)C[C@H]2CCCCN2C)c(OC)c1OC ZINC000019740114 182141286 /nfs/dbraw/zinc/14/12/86/182141286.db2.gz XXRFGAABDWHRRQ-OAHLLOKOSA-N 0 3 322.449 2.629 2 0 DFAFHN OCCN1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccccc32)CC1 ZINC000022937715 182342861 /nfs/dbraw/zinc/34/28/61/182342861.db2.gz UAAUMFKLNOFEDU-LEWJYISDSA-N 0 3 322.452 2.873 1 0 DFAFHN O=C1C=C(C(F)(F)F)[C@@H]2C=CC(NC3CCCCC3)=C[C@H]2N1 ZINC000101109490 193808491 /nfs/dbraw/zinc/80/84/91/193808491.db2.gz XRCRSWYNICPEKY-GXTWGEPZSA-N 0 3 312.335 2.966 1 0 DFAFHN CC(=O)Nc1ccc2c(c1)[C@H](N1CCCCC1)[C@H](O)C(C)(C)O2 ZINC000040465819 183072581 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1 0 DFAFHN O=C(N[C@@H]1CN2CCC1CC2)c1c2ccccc2n2c1CCCC2 ZINC000013832748 181905300 /nfs/dbraw/zinc/90/53/00/181905300.db2.gz YVKPKOGRWSECSG-MRXNPFEDSA-N 0 3 323.440 2.802 1 0 DFAFHN CCCC[C@@H]([C@H](CCCC)N1CCOCC1)N1CCOCC1 ZINC000022593560 182327546 /nfs/dbraw/zinc/32/75/46/182327546.db2.gz QNFHQKCOBSKHFR-ROUUACIJSA-N 0 3 312.498 2.768 2 0 DFAFHN Cc1c[nH]c(CN[C@@H]2CCCN(CCCc3ccccc3)C2)n1 ZINC000022851398 182336846 /nfs/dbraw/zinc/33/68/46/182336846.db2.gz PBYXGHXSIFMILC-GOSISDBHSA-N 0 3 312.461 2.905 2 0 DFAFHN CN1CCN(C[C@@H](c2ccc(F)cc2)C2(O)CCCCC2)CC1 ZINC000040394519 183060833 /nfs/dbraw/zinc/06/08/33/183060833.db2.gz GSZWPQINNYSRIQ-SFHVURJKSA-N 0 3 320.452 2.852 1 0 in-vitro DFAFHN C[C@@H](NCCc1ccccc1)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040933311 183149212 /nfs/dbraw/zinc/14/92/12/183149212.db2.gz XXZQDOTXLCKCGB-GFCCVEGCSA-N 0 3 308.385 2.555 1 0 DFAFHN O=C(Nc1ccc(Br)cc1)N[C@H]1CN2CCC1CC2 ZINC000064539504 184299232 /nfs/dbraw/zinc/29/92/32/184299232.db2.gz ACGFWKUYDZFEMP-ZDUSSCGKSA-N 0 3 324.222 2.665 1 0 DFAFHN C/C=C(\C)C(=O)O[C@H]1C[C@@H]2C[C@H](OC(=O)/C(C)=C/C)C[C@H]1N2C ZINC000033830854 560088758 /nfs/dbraw/zinc/08/87/58/560088758.db2.gz MJJVORBCNQQRMU-AVNBRKTCSA-N 0 3 321.417 2.609 1 0 biogenic,in-vitro DFAFHN CN1C[C@H]2CN(c3ccc4c(c3)C(=O)c3ccccc3-4)C[C@@H]2C1 ZINC000082150097 192361767 /nfs/dbraw/zinc/36/17/67/192361767.db2.gz BTYHECXMCMQKBV-KBPBESRZSA-N 0 3 304.393 2.896 1 0 DFAFHN O=C1N(c2cccc(Cl)c2)CCN1[C@@H]1CN2CCC1CC2 ZINC000003782635 181046421 /nfs/dbraw/zinc/04/64/21/181046421.db2.gz UAGPDUVFDMHASU-OAHLLOKOSA-N 0 3 305.809 2.676 1 0 DFAFHN C/C=C\[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)C1CCCCC1 ZINC000005954588 181300555 /nfs/dbraw/zinc/30/05/55/181300555.db2.gz AAGWGNWTWBWIPB-CLVDDSEASA-N 0 3 307.434 2.511 1 0 DFAFHN c1cnc(N2CCCCCCC2)c(CNC[C@H]2CCOC2)c1 ZINC000039372136 183017362 /nfs/dbraw/zinc/01/73/62/183017362.db2.gz STCKVNWHJQVKON-MRXNPFEDSA-N 0 3 303.450 2.978 1 0 DFAFHN CN(C(=O)c1ccc(-n2cccn2)cc1)[C@@H]1CCN(C2CCC2)C1 ZINC000072141364 191049924 /nfs/dbraw/zinc/04/99/24/191049924.db2.gz GMZPKGMWIYKNFL-GOSISDBHSA-N 0 3 324.428 2.571 1 0 DFAFHN CN1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1 ZINC000072177096 191070902 /nfs/dbraw/zinc/07/09/02/191070902.db2.gz ZXJVGIRMWDPLJF-UHFFFAOYSA-N 0 3 308.389 2.526 1 0 DFAFHN COc1ccc(OC)c(CCN2CCC([C@H](O)C(C)C)CC2)c1 ZINC000020387812 182213720 /nfs/dbraw/zinc/21/37/20/182213720.db2.gz PKZIUZCTLFRYKN-LJQANCHMSA-N 0 3 321.461 2.975 1 0 DFAFHN CCn1ncc(CN(CCN(C)C)Cc2ccc(C)o2)c1C ZINC000023247802 182354816 /nfs/dbraw/zinc/35/48/16/182354816.db2.gz DDOHRSSIMAAJAM-UHFFFAOYSA-N 0 3 304.438 2.677 2 0 DFAFHN Cc1ccc(-c2nc3ccc(N4CCN(C)CC4)nc3[nH]2)s1 ZINC000095581146 185380967 /nfs/dbraw/zinc/38/09/67/185380967.db2.gz GWJMREKQQRLLIL-UHFFFAOYSA-N 0 3 313.430 2.747 1 0 DFAFHN NC(=O)c1c[nH]c(N2CCCCC2)c2c3cc(F)ccc3nc1-2 ZINC000072125104 191041798 /nfs/dbraw/zinc/04/17/98/191041798.db2.gz MMGYQTOTWDVWKG-UHFFFAOYSA-N 0 3 312.348 2.944 1 0 DFAFHN NC(=O)c1cnc(N2CCCCC2)c2c3cc(F)ccc3[nH]c21 ZINC000072125104 191041799 /nfs/dbraw/zinc/04/17/99/191041799.db2.gz MMGYQTOTWDVWKG-UHFFFAOYSA-N 0 3 312.348 2.944 1 0 DFAFHN CN1CCC(OC(=O)[C@](C)(c2ccccc2)N2CCCC2)CC1 ZINC000073157279 191285973 /nfs/dbraw/zinc/28/59/73/191285973.db2.gz FWPJONCBQIJIRI-IBGZPJMESA-N 0 3 316.445 2.635 1 0 DFAFHN COc1ccc(Cc2nc(N)n(C)c2Cc2ccc(O)cc2)cc1 ZINC000014611954 181962043 /nfs/dbraw/zinc/96/20/43/181962043.db2.gz UKDSUTMIUKSRCH-UHFFFAOYSA-N 0 3 323.396 2.898 1 0 DFAFHN CN1CCN(C[C@H](c2ccccc2F)C2(O)CCCCC2)CC1 ZINC000040895303 183147359 /nfs/dbraw/zinc/14/73/59/183147359.db2.gz BOSNDUJYWJDQRC-QGZVFWFLSA-N 0 3 320.452 2.852 1 0 DFAFHN CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1 ZINC000040893579 183147369 /nfs/dbraw/zinc/14/73/69/183147369.db2.gz NQPUPFJUBUYHBO-ZANVPECISA-N 0 3 300.324 2.921 1 0 DFAFHN CN1CCN(C[C@@H](c2ccccc2F)C2(O)CCCCC2)CC1 ZINC000040895300 183147416 /nfs/dbraw/zinc/14/74/16/183147416.db2.gz BOSNDUJYWJDQRC-KRWDZBQOSA-N 0 3 320.452 2.852 1 0 DFAFHN COc1ccc(-c2ccc(O)cc2CO)c2c1CNC(C)(C)C2 ZINC000042887324 183316464 /nfs/dbraw/zinc/31/64/64/183316464.db2.gz KFJFZYKLMBZLLG-UHFFFAOYSA-N 0 3 313.397 2.984 1 0 DFAFHN COCCNC(=O)[C@@H]1CCCN(Cc2ccc(Cl)cc2)CC1 ZINC000061905743 184194104 /nfs/dbraw/zinc/19/41/04/184194104.db2.gz ORRPOCIPDXFBNV-OAHLLOKOSA-N 0 3 324.852 2.705 3 0 DFAFHN COc1cc2c3c(c1OC)[C@]1(C=C[C@H](O)CC1)C[C@@H]3N(C)CC2 ZINC000095909442 560059772 /nfs/dbraw/zinc/05/97/72/560059772.db2.gz NOMYLKFWQVBRFB-NJSLBKSFSA-N 0 3 315.413 2.585 1 0 biogenic,in-vitro DFAFHN CCCC[C@H]([C@@H](CCCC)N1CCOCC1)N1CCOCC1 ZINC000022593569 182327437 /nfs/dbraw/zinc/32/74/37/182327437.db2.gz QNFHQKCOBSKHFR-QZTJIDSGSA-N 0 3 312.498 2.768 2 0 DFAFHN Oc1ccc2c(c1)CCN(CCCOc1ccccc1)C[C@H]2O ZINC000064560872 184300486 /nfs/dbraw/zinc/30/04/86/184300486.db2.gz QAIBKBYIWSEHQG-LJQANCHMSA-N 0 3 313.397 2.753 1 0 DFAFHN O=C([C@H](Cc1ccccc1)c1ccccc1)N1CCCNCC1 ZINC000095555415 185379821 /nfs/dbraw/zinc/37/98/21/185379821.db2.gz PKDSUOPRWXGATL-LJQANCHMSA-N 0 3 308.425 2.835 1 0 DFAFHN C/C=C\[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)C1CCCCC1 ZINC000005954586 181301012 /nfs/dbraw/zinc/30/10/12/181301012.db2.gz AAGWGNWTWBWIPB-DDVVIYJVSA-N 0 3 307.434 2.511 1 0 DFAFHN CCCn1ccnc1CNCCc1ccc(OC)c(OC)c1 ZINC000022864743 182338721 /nfs/dbraw/zinc/33/87/21/182338721.db2.gz MDWVRLBMPUWQDD-UHFFFAOYSA-N 0 3 303.406 2.643 2 0 DFAFHN Cc1cccc(C)c1NC(=O)[C@H]1CN(Cc2ccccc2)CCN1 ZINC000040847103 183140882 /nfs/dbraw/zinc/14/08/82/183140882.db2.gz FUGOUXNOEAVPOM-GOSISDBHSA-N 0 3 323.440 2.716 1 0 DFAFHN COCCNC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2)CC1 ZINC000061905744 184194258 /nfs/dbraw/zinc/19/42/58/184194258.db2.gz ORRPOCIPDXFBNV-HNNXBMFYSA-N 0 3 324.852 2.705 3 0 DFAFHN c1csc(CN2C[C@H]3COC[C@@]3(COc3cccnc3)C2)c1 ZINC000299842053 257103679 /nfs/dbraw/zinc/10/36/79/257103679.db2.gz CASNXUMVYOXGMP-WMLDXEAASA-N 0 3 316.426 2.671 1 0 DFAFHN CN(C)CCNC(=O)c1ccc(-n2ccc3ccccc32)s1 ZINC000020986024 182257379 /nfs/dbraw/zinc/25/73/79/182257379.db2.gz ONBRKGUKNWYCAV-UHFFFAOYSA-N 0 3 313.426 2.983 1 0 DFAFHN COc1cc(OC)c2c(c1Br)CC(C)(C)NC2 ZINC000040980616 183154237 /nfs/dbraw/zinc/15/42/37/183154237.db2.gz MESWOJZBDQPALW-UHFFFAOYSA-N 0 3 300.196 2.891 1 0 DFAFHN c1ccc2c(c1)cccc2CNc1ccnc(N2CCNCC2)n1 ZINC000072123404 191041704 /nfs/dbraw/zinc/04/17/04/191041704.db2.gz XGFNUPSMSGUBHW-UHFFFAOYSA-N 0 3 319.412 2.652 1 0 DFAFHN CN(C)CCNC(=O)c1cnc2c(ccn2C2CCCCC2)c1 ZINC000072323638 191121516 /nfs/dbraw/zinc/12/15/16/191121516.db2.gz BAOVOGAPRGCTFC-UHFFFAOYSA-N 0 3 314.433 2.833 2 0 DFAFHN CC[C@@]1(c2nc3c(cccc3C(N)=O)[nH]2)CCCN1C(C)C ZINC000040974346 183153765 /nfs/dbraw/zinc/15/37/65/183153765.db2.gz XHKSZQPKWNRLCP-KRWDZBQOSA-N 0 3 300.406 2.771 1 0 DFAFHN