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3 151.209 0.721 10 30 ACEEHN COC(=O)C#CC1CCN(C)CC1 258163672 538288559 /nfs/dbraw/zinc/28/85/59/538288559.db2.gz LCGCXERIWYRWEA-UHFFFAOYSA-N 0 3 181.235 0.505 10 30 ACEEHN CCOC(=O)C#C[C@@H]1CCCN1 260236046 538293533 /nfs/dbraw/zinc/29/35/33/538293533.db2.gz JLMUDNUDRFKMAP-QMMMGPOBSA-N 0 3 167.208 0.305 10 30 ACEEHN CCOC(=O)C#C[C@@H]1CCCCN1 260201277 538293630 /nfs/dbraw/zinc/29/36/30/538293630.db2.gz ICEYSJCVXPKQAC-VIFPVBQESA-N 0 3 181.235 0.695 10 30 ACEEHN CCOC(=O)C#C[C@H]1CCCN1 260236039 538293864 /nfs/dbraw/zinc/29/38/64/538293864.db2.gz JLMUDNUDRFKMAP-MRVPVSSYSA-N 0 3 167.208 0.305 10 30 ACEEHN CCOC(=O)C#C[C@H]1CCCCN1 260201270 538293883 /nfs/dbraw/zinc/29/38/83/538293883.db2.gz ICEYSJCVXPKQAC-SECBINFHSA-N 0 3 181.235 0.695 10 30 ACEEHN C=CCNC(=O)[C@@H](CC)N(C)C 379326164 538346791 /nfs/dbraw/zinc/34/67/91/538346791.db2.gz GPUQLSYSDHDYMB-MRVPVSSYSA-N 0 3 170.256 0.629 10 30 ACEEHN C=CCN[C@](C)(CCO)COC 379328519 538347541 /nfs/dbraw/zinc/34/75/41/538347541.db2.gz PVIGLIGGBHPJFO-SECBINFHSA-N 0 3 173.256 0.550 10 30 ACEEHN C=CCN[C@@](C)(CCO)COC 379328520 538348630 /nfs/dbraw/zinc/34/86/30/538348630.db2.gz PVIGLIGGBHPJFO-VIFPVBQESA-N 0 3 173.256 0.550 10 30 ACEEHN C=CCNC(=O)[C@H](CC)N(C)C 379326165 538349068 /nfs/dbraw/zinc/34/90/68/538349068.db2.gz GPUQLSYSDHDYMB-QMMMGPOBSA-N 0 3 170.256 0.629 10 30 ACEEHN C=CCN(C)CCC(=O)N(C)C 379330536 538350082 /nfs/dbraw/zinc/35/00/82/538350082.db2.gz BRFWEJMRBSZOPW-UHFFFAOYSA-N 0 3 170.256 0.583 10 30 ACEEHN C=C(C)CCN(CC)CC(N)=O 379332710 538350637 /nfs/dbraw/zinc/35/06/37/538350637.db2.gz HZDFPLJTDOZXDV-UHFFFAOYSA-N 0 3 170.256 0.760 10 30 ACEEHN C=CCN(C)CCOCCOC 379332448 538351865 /nfs/dbraw/zinc/35/18/65/538351865.db2.gz HQRWPFHMVPUYCK-UHFFFAOYSA-N 0 3 173.256 0.767 10 30 ACEEHN C=CCCN1CC[C@@H](NC(N)=O)C1 379355101 538359645 /nfs/dbraw/zinc/35/96/45/538359645.db2.gz KMHWNJOHQBTTHD-MRVPVSSYSA-N 0 3 183.255 0.305 10 30 ACEEHN C=CCCN1CC[C@H](NC(N)=O)C1 379355102 538360574 /nfs/dbraw/zinc/36/05/74/538360574.db2.gz KMHWNJOHQBTTHD-QMMMGPOBSA-N 0 3 183.255 0.305 10 30 ACEEHN C=CC[C@@H](CO)NCc1cn[nH]c1 379363253 538362481 /nfs/dbraw/zinc/36/24/81/538362481.db2.gz JNOQMTASARPQKY-VIFPVBQESA-N 0 3 181.239 0.436 10 30 ACEEHN C=CC[C@H](CO)NCc1cn[nH]c1 379363251 538365318 /nfs/dbraw/zinc/36/53/18/538365318.db2.gz JNOQMTASARPQKY-SECBINFHSA-N 0 3 181.239 0.436 10 30 ACEEHN C=CCCCNCc1cnnn1C 379365443 538365834 /nfs/dbraw/zinc/36/58/34/538365834.db2.gz JFIHSKAJRKREJO-UHFFFAOYSA-N 0 3 180.255 0.871 10 30 ACEEHN C=C(C)CN[C@@H](C(=O)NC)C(C)C 379379033 538373880 /nfs/dbraw/zinc/37/38/80/538373880.db2.gz AQDMRIRDJGNQIT-SECBINFHSA-N 0 3 184.283 0.923 10 30 ACEEHN CC#CCN[C@@H](C(=O)NC)C(C)C 379379984 538374929 /nfs/dbraw/zinc/37/49/29/538374929.db2.gz BMXCVECVBMBTJW-SECBINFHSA-N 0 3 182.267 0.370 10 30 ACEEHN C=CCOCCNCc1cn[nH]c1 379380861 538375538 /nfs/dbraw/zinc/37/55/38/538375538.db2.gz CKLBCMZSHNQWAE-UHFFFAOYSA-N 0 3 181.239 0.702 10 30 ACEEHN CC#CCN[C@H](C(=O)NC)C(C)C 379379986 538375620 /nfs/dbraw/zinc/37/56/20/538375620.db2.gz BMXCVECVBMBTJW-VIFPVBQESA-N 0 3 182.267 0.370 10 30 ACEEHN C=C(C)[C@@H](CO)N1CC[C@H](OC)C1 379410262 538403068 /nfs/dbraw/zinc/40/30/68/538403068.db2.gz FQFVNSMYRFPGJJ-VHSXEESVSA-N 0 3 185.267 0.644 10 30 ACEEHN C=C(C)[C@H](CO)N1CC[C@H](OC)C1 379410261 538405168 /nfs/dbraw/zinc/40/51/68/538405168.db2.gz FQFVNSMYRFPGJJ-UWVGGRQHSA-N 0 3 185.267 0.644 10 30 ACEEHN C=CCOCCNCc1cncn1C 379514111 538412392 /nfs/dbraw/zinc/41/23/92/538412392.db2.gz VZZMPBPPIBAHTL-UHFFFAOYSA-N 0 3 195.266 0.712 10 30 ACEEHN C=CCOCCNC1CSC1 388150723 538429654 /nfs/dbraw/zinc/42/96/54/538429654.db2.gz LSAPMUHEGJRLHA-UHFFFAOYSA-N 0 3 173.281 0.894 10 30 ACEEHN C=CCCN1C[C@@H](F)C[C@H]1CO 388405022 538431531 /nfs/dbraw/zinc/43/15/31/538431531.db2.gz RRKHDNMNKRZWPN-IUCAKERBSA-N 0 3 173.231 0.967 10 30 ACEEHN C=CCCN1C[C@H](F)C[C@H]1CO 388405020 538431651 /nfs/dbraw/zinc/43/16/51/538431651.db2.gz RRKHDNMNKRZWPN-BDAKNGLRSA-N 0 3 173.231 0.967 10 30 ACEEHN C=CCCN1C[C@@H](F)C[C@@H]1CO 388405021 538431818 /nfs/dbraw/zinc/43/18/18/538431818.db2.gz RRKHDNMNKRZWPN-DTWKUNHWSA-N 0 3 173.231 0.967 10 30 ACEEHN C=C(C)[C@@H](CO)N(CC)CCOC 388581901 538433399 /nfs/dbraw/zinc/43/33/99/538433399.db2.gz BQKOILDZJPTBST-SNVBAGLBSA-N 0 3 187.283 0.892 10 30 ACEEHN C=C(C)[C@H](CO)N(CC)CCOC 388581899 538433544 /nfs/dbraw/zinc/43/35/44/538433544.db2.gz BQKOILDZJPTBST-JTQLQIEISA-N 0 3 187.283 0.892 10 30 ACEEHN C=C(C)CN(C)CCn1cncn1 388625969 538434980 /nfs/dbraw/zinc/43/49/80/538434980.db2.gz GZFCCLOCMVSPMY-UHFFFAOYSA-N 0 3 180.255 0.786 10 30 ACEEHN C=C(C)CN(C)C[C@@](C)(O)C(C)=O 388769871 538437002 /nfs/dbraw/zinc/43/70/02/538437002.db2.gz GJXWTOINEDAFPB-SNVBAGLBSA-N 0 3 185.267 0.834 10 30 ACEEHN C=CCN1CCN(CCO)[C@@H](C)C1 388770419 538437177 /nfs/dbraw/zinc/43/71/77/538437177.db2.gz GOZGYCAHNGFDQB-JTQLQIEISA-N 0 3 184.283 0.171 10 30 ACEEHN C=C(C)CN(C)C[C@](C)(O)C(C)=O 388769869 538437199 /nfs/dbraw/zinc/43/71/99/538437199.db2.gz GJXWTOINEDAFPB-JTQLQIEISA-N 0 3 185.267 0.834 10 30 ACEEHN C=CCN1CCN(CCO)[C@H](C)C1 388770421 538437379 /nfs/dbraw/zinc/43/73/79/538437379.db2.gz GOZGYCAHNGFDQB-SNVBAGLBSA-N 0 3 184.283 0.171 10 30 ACEEHN C=C(C)[C@@H](CO)N(C)CC[C@H](C)O 388821781 538437624 /nfs/dbraw/zinc/43/76/24/538437624.db2.gz UEIMISGBFKSRBI-VHSXEESVSA-N 0 3 187.283 0.626 10 30 ACEEHN C=C(C)[C@@H](CO)N(C)CC[C@@H](C)O 388821768 538437790 /nfs/dbraw/zinc/43/77/90/538437790.db2.gz UEIMISGBFKSRBI-NXEZZACHSA-N 0 3 187.283 0.626 10 30 ACEEHN C=C(C)[C@H](CO)N(C)CC[C@H](C)O 388821775 538437838 /nfs/dbraw/zinc/43/78/38/538437838.db2.gz UEIMISGBFKSRBI-UWVGGRQHSA-N 0 3 187.283 0.626 10 30 ACEEHN C=C(C)[C@H](CO)N(C)CC[C@@H](C)O 388821786 538437992 /nfs/dbraw/zinc/43/79/92/538437992.db2.gz UEIMISGBFKSRBI-ZJUUUORDSA-N 0 3 187.283 0.626 10 30 ACEEHN C=CC[C@@H](CO)NCc1n[nH]cc1C 389205783 538439116 /nfs/dbraw/zinc/43/91/16/538439116.db2.gz GNBHWSAARYGGTJ-VIFPVBQESA-N 0 3 195.266 0.745 10 30 ACEEHN C=CC[C@H](CO)NCc1n[nH]cc1C 389205769 538439153 /nfs/dbraw/zinc/43/91/53/538439153.db2.gz GNBHWSAARYGGTJ-SECBINFHSA-N 0 3 195.266 0.745 10 30 ACEEHN C=CC[C@H](CO)NCc1ccnn1C 389260986 538439790 /nfs/dbraw/zinc/43/97/90/538439790.db2.gz GTJLORONISOFDA-SECBINFHSA-N 0 3 195.266 0.447 10 30 ACEEHN C=CC[C@H](CO)CNCc1cn[nH]c1 389271845 538440175 /nfs/dbraw/zinc/44/01/75/538440175.db2.gz MBOYEBALUMNXGY-VIFPVBQESA-N 0 3 195.266 0.684 10 30 ACEEHN C=CC[C@@H](CO)NCc1ccnn1C 389261006 538440086 /nfs/dbraw/zinc/44/00/86/538440086.db2.gz GTJLORONISOFDA-VIFPVBQESA-N 0 3 195.266 0.447 10 30 ACEEHN C=CC[C@@H](CO)CNCc1cn[nH]c1 389271843 538440157 /nfs/dbraw/zinc/44/01/57/538440157.db2.gz MBOYEBALUMNXGY-SECBINFHSA-N 0 3 195.266 0.684 10 30 ACEEHN COC(=O)c1cccc(C#CCN)n1 585145135 538441897 /nfs/dbraw/zinc/44/18/97/538441897.db2.gz ZAIYGAKVEYQRFC-UHFFFAOYSA-N 0 3 190.202 0.178 10 30 ACEEHN NCc1cncc(C#CCCCO)c1 585145127 538441907 /nfs/dbraw/zinc/44/19/07/538441907.db2.gz YTVQOJLMDPZNLT-UHFFFAOYSA-N 0 3 190.246 0.664 10 30 ACEEHN Cc1cncc(C#CCN)n1 585145134 538441866 /nfs/dbraw/zinc/44/18/66/538441866.db2.gz YZAVDFZDOFAJKU-UHFFFAOYSA-N 0 3 147.181 0.095 10 30 ACEEHN C=CCCNC1(C(N)=O)CC1 379205926 541337559 /nfs/dbraw/zinc/33/75/59/541337559.db2.gz BFRNWKDHVVXAAH-UHFFFAOYSA-N 0 3 154.213 0.170 10 30 ACEEHN C=CCCN(CC)CC(N)=O 379285026 541337681 /nfs/dbraw/zinc/33/76/81/541337681.db2.gz GMQYLEHCWGZTGO-UHFFFAOYSA-N 0 3 156.229 0.370 10 30 ACEEHN CC#CCN1CC[C@H](O)C1 61708668 756966758 /nfs/dbraw/zinc/96/67/58/756966758.db2.gz HOAZTIXOOLELJW-QMMMGPOBSA-N 0 3 139.198 0.076 10 30 ACEEHN C#CCN1CC[C@H](C(=O)OC)C1 88300477 756981291 /nfs/dbraw/zinc/98/12/91/756981291.db2.gz IKXQBEJCIVJQSY-QMMMGPOBSA-N 0 3 167.208 0.115 10 30 ACEEHN C#CCN1CC[C@@H](C(=O)OC)C1 88300474 756982129 /nfs/dbraw/zinc/98/21/29/756982129.db2.gz IKXQBEJCIVJQSY-MRVPVSSYSA-N 0 3 167.208 0.115 10 30 ACEEHN C#C[C@H](NC1COCCOC1)C(C)C 306166365 757058059 /nfs/dbraw/zinc/05/80/59/757058059.db2.gz BOLAJIKCYCBIRE-NSHDSACASA-N 0 3 197.278 0.649 10 30 ACEEHN C#CCN1CC[C@H](O)C(C)(C)C1 306337154 757061865 /nfs/dbraw/zinc/06/18/65/757061865.db2.gz GZXBCSGYNIDWAJ-VIFPVBQESA-N 0 3 167.252 0.712 10 30 ACEEHN CCCCCN[C@H](C)/C(N)=N/O 70603903 571681929 /nfs/dbraw/zinc/68/19/29/571681929.db2.gz LNPQHTYKBDSBRQ-SSDOTTSWSA-N 0 3 173.260 0.901 10 30 ACEEHN CC[C@@H](N[C@H]1CC1(C)C)/C(N)=N/O 70607915 571686431 /nfs/dbraw/zinc/68/64/31/571686431.db2.gz VQGZRUOUQGUIHT-RQJHMYQMSA-N 0 3 185.271 0.900 10 30 ACEEHN CC[C@H](C)[C@@H](C)NC/C(N)=N/O 70607875 571686472 /nfs/dbraw/zinc/68/64/72/571686472.db2.gz ROYKMTNBEWQJFL-NKWVEPMBSA-N 0 3 173.260 0.757 10 30 ACEEHN CC#CC[C@@H](CS(C)(=O)=O)NC 52788957 571686483 /nfs/dbraw/zinc/68/64/83/571686483.db2.gz BRZOUELSEUVZQP-QMMMGPOBSA-N 0 3 189.280 0.032 10 30 ACEEHN CCCC[C@H](C)NC/C(N)=N/O 70605955 571686519 /nfs/dbraw/zinc/68/65/19/571686519.db2.gz IPHKSGTZPXUFEK-ZETCQYMHSA-N 0 3 173.260 0.901 10 30 ACEEHN C#CC(C)(C)N[C@@H](C)C/C(N)=N/O 70607025 571686531 /nfs/dbraw/zinc/68/65/31/571686531.db2.gz QYFPIWWKKLSZPQ-ZETCQYMHSA-N 0 3 183.255 0.513 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DZHADAUWEJAWRV-YUMQZZPRSA-N 0 3 186.255 0.742 10 30 ACEEHN C#CC[C@H](N)C#CC(OCC)OCC 238309858 573702237 /nfs/dbraw/zinc/70/22/37/573702237.db2.gz ZDLVUJZZKTVGDZ-JTQLQIEISA-N 0 3 195.262 0.740 10 30 ACEEHN CC(=O)NCCCN[C@H](C)[C@@H](C)C#N 308684253 573702249 /nfs/dbraw/zinc/70/22/49/573702249.db2.gz YSENMIGXGAIORB-DTWKUNHWSA-N 0 3 197.282 0.650 10 30 ACEEHN CN1CCN=C1CC#N 108263528 573703202 /nfs/dbraw/zinc/70/32/02/573703202.db2.gz GKUMSUVJPQQMRI-UHFFFAOYSA-N 0 3 123.159 0.244 10 30 ACEEHN CCCN([O-])C(=O)[C@@H]1CCC[C@H]1[NH3+] 396460699 573704448 /nfs/dbraw/zinc/70/44/48/573704448.db2.gz DZHADAUWEJAWRV-HTQZYQBOSA-N 0 3 186.255 0.742 10 30 ACEEHN C#CCCN[C@H](C)C(=O)N1CCCC1 69769559 573704585 /nfs/dbraw/zinc/70/45/85/573704585.db2.gz KRRULCKWHYIHCG-SNVBAGLBSA-N 0 3 194.278 0.610 10 30 ACEEHN C=C(CC)CN(C)C[C@H]1CNCCO1 126870121 573704598 /nfs/dbraw/zinc/70/45/98/573704598.db2.gz KUTKJZPTXQHRBI-LLVKDONJSA-N 0 3 198.310 0.873 10 30 ACEEHN C#CC[C@@H](N)C(=O)N(C)[C@H](C)CCC 126866427 573704648 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/nfs/dbraw/zinc/87/02/99/343870299.db2.gz TUWRPVIVPWTSLP-HTQZYQBOSA-N 0 3 189.280 0.467 10 30 ACEEHN C=C[C@@H](N)[C@@H]1CCCCS1(=O)=O 130569836 343870489 /nfs/dbraw/zinc/87/04/89/343870489.db2.gz TUWRPVIVPWTSLP-SFYZADRCSA-N 0 3 189.280 0.467 10 30 ACEEHN C=C[C@@H](N)C(C)(C)S(C)(=O)=O 130600095 343870957 /nfs/dbraw/zinc/87/09/57/343870957.db2.gz IWFDTCFBHFRDHL-ZCFIWIBFSA-N 0 3 177.269 0.323 10 30 ACEEHN C=C[C@H](N)C(C)(C)S(C)(=O)=O 130600338 343871023 /nfs/dbraw/zinc/87/10/23/343871023.db2.gz IWFDTCFBHFRDHL-LURJTMIESA-N 0 3 177.269 0.323 10 30 ACEEHN CC#CCn1cncc1[C@H](C)N 130628410 343871566 /nfs/dbraw/zinc/87/15/66/343871566.db2.gz GPOTXDQTRVNRLY-QMMMGPOBSA-N 0 3 163.224 0.926 10 30 ACEEHN C#CCN(C)c1cc(C)ncc1CO 130626777 343871596 /nfs/dbraw/zinc/87/15/96/343871596.db2.gz IMUNYXBPAPSWDF-UHFFFAOYSA-N 0 3 190.246 0.952 10 30 ACEEHN C#CCN(C)c1ccncc1CO 130628914 343871655 /nfs/dbraw/zinc/87/16/55/343871655.db2.gz FCTWLUIPGXCUAG-UHFFFAOYSA-N 0 3 176.219 0.643 10 30 ACEEHN C=C[C@H](C)NC(=O)C(C)C#N 130686716 343872635 /nfs/dbraw/zinc/87/26/35/343872635.db2.gz CJZZCMPGPDBZHB-RQJHMYQMSA-N 0 3 152.197 0.837 10 30 ACEEHN C=C[C@H](C)NC(=O)C(C)C#N 130686318 343872672 /nfs/dbraw/zinc/87/26/72/343872672.db2.gz CJZZCMPGPDBZHB-BQBZGAKWSA-N 0 3 152.197 0.837 10 30 ACEEHN C=C[C@@H](C)NC(=O)C(C)C#N 130686492 343872698 /nfs/dbraw/zinc/87/26/98/343872698.db2.gz CJZZCMPGPDBZHB-NKWVEPMBSA-N 0 3 152.197 0.837 10 30 ACEEHN C=C[C@@H](C)NC(=O)C(C)C#N 130686919 343872764 /nfs/dbraw/zinc/87/27/64/343872764.db2.gz CJZZCMPGPDBZHB-RNFRBKRXSA-N 0 3 152.197 0.837 10 30 ACEEHN C[C@H](CN(C)C)N1C[C@@H](C#N)CC1=O 130707231 343873227 /nfs/dbraw/zinc/87/32/27/343873227.db2.gz JNVYWQUJFMDCHT-RKDXNWHRSA-N 0 3 195.266 0.309 10 30 ACEEHN C[C@@H](CN(C)C)N1C[C@H](C#N)CC1=O 130706620 343873286 /nfs/dbraw/zinc/87/32/86/343873286.db2.gz JNVYWQUJFMDCHT-IUCAKERBSA-N 0 3 195.266 0.309 10 30 ACEEHN C=C(C)Cn1cncc1CN 130730118 343873997 /nfs/dbraw/zinc/87/39/97/343873997.db2.gz XESWVYXZXHJLMR-UHFFFAOYSA-N 0 3 151.213 0.918 10 30 ACEEHN C#CCN(C)c1ncccc1CN 130793655 343875153 /nfs/dbraw/zinc/87/51/53/343875153.db2.gz VMEAJTQFCCNUJN-UHFFFAOYSA-N 0 3 175.235 0.610 10 30 ACEEHN C#CCN(C)c1ccncc1CN 130802019 343875412 /nfs/dbraw/zinc/87/54/12/343875412.db2.gz XFLNFGFKPFZKOI-UHFFFAOYSA-N 0 3 175.235 0.610 10 30 ACEEHN C#CCN(C)c1ccc(CN)nn1 130802759 343875432 /nfs/dbraw/zinc/87/54/32/343875432.db2.gz SMMZGNBRIKYYBQ-UHFFFAOYSA-N 0 3 176.223 0.005 10 30 ACEEHN C#CCN(C)c1cccc(N)n1 131015158 343878868 /nfs/dbraw/zinc/87/88/68/343878868.db2.gz SQQVFURPGLLQGC-UHFFFAOYSA-N 0 3 161.208 0.733 10 30 ACEEHN C=CC[C@H](N)C(=O)Nc1nc(C)no1 131011833 343878683 /nfs/dbraw/zinc/87/86/83/343878683.db2.gz SBDBDIXWMVUMDJ-LURJTMIESA-N 0 3 196.210 0.220 10 30 ACEEHN C=CC[C@@H](N)C(=O)Nc1nc(C)no1 131011617 343878736 /nfs/dbraw/zinc/87/87/36/343878736.db2.gz SBDBDIXWMVUMDJ-ZCFIWIBFSA-N 0 3 196.210 0.220 10 30 ACEEHN CC#CCNCC1(O)CCC1 131191078 343881262 /nfs/dbraw/zinc/88/12/62/343881262.db2.gz AVDAUIAXYLNSMD-UHFFFAOYSA-N 0 3 153.225 0.514 10 30 ACEEHN CC(C#N)C(=O)NC1CC=CC1 131213655 343881997 /nfs/dbraw/zinc/88/19/97/343881997.db2.gz AAHTVFCQXOKCAB-ZETCQYMHSA-N 0 3 164.208 0.981 10 30 ACEEHN CC(C#N)C(=O)NC1CC=CC1 131213871 343882418 /nfs/dbraw/zinc/88/24/18/343882418.db2.gz AAHTVFCQXOKCAB-SSDOTTSWSA-N 0 3 164.208 0.981 10 30 ACEEHN C=C(C)[C@@H](N)[C@@H](C)S(C)(=O)=O 131416879 343885285 /nfs/dbraw/zinc/88/52/85/343885285.db2.gz VSRNTJZCRMPSQP-RNFRBKRXSA-N 0 3 177.269 0.323 10 30 ACEEHN C=C(C)[C@H](N)[C@H](C)S(C)(=O)=O 131417093 343885406 /nfs/dbraw/zinc/88/54/06/343885406.db2.gz VSRNTJZCRMPSQP-BQBZGAKWSA-N 0 3 177.269 0.323 10 30 ACEEHN C=C(C)[C@H](N)[C@@H](C)S(C)(=O)=O 131417299 343885480 /nfs/dbraw/zinc/88/54/80/343885480.db2.gz VSRNTJZCRMPSQP-RQJHMYQMSA-N 0 3 177.269 0.323 10 30 ACEEHN C=C(C)[C@@H](N)[C@H](C)S(C)(=O)=O 131416702 343885484 /nfs/dbraw/zinc/88/54/84/343885484.db2.gz VSRNTJZCRMPSQP-NKWVEPMBSA-N 0 3 177.269 0.323 10 30 ACEEHN CNC(=NN)c1cc(C)cc(F)c1 131888185 343890422 /nfs/dbraw/zinc/89/04/22/343890422.db2.gz ONDORNSDTHSROZ-UHFFFAOYSA-N 0 3 181.214 0.974 10 30 ACEEHN Cc1cc(C(N)=O)ccc1C#CCN 132094265 343893800 /nfs/dbraw/zinc/89/38/00/343893800.db2.gz ATNROMIGHNHZLY-UHFFFAOYSA-N 0 3 188.230 0.404 10 30 ACEEHN C=CC(=O)[C@@H]1CN(C)CCCN1C 132268596 343896115 /nfs/dbraw/zinc/89/61/15/343896115.db2.gz DNOCHVJEPFOPET-VIFPVBQESA-N 0 3 182.267 0.377 10 30 ACEEHN C#CCC(=O)[C@@H]1CN(C)CCCN1C 132261325 343896133 /nfs/dbraw/zinc/89/61/33/343896133.db2.gz FMNOZMWMFZBSIG-JTQLQIEISA-N 0 3 194.278 0.215 10 30 ACEEHN NCC#Cc1cccc2c1OCC2 132544055 343900197 /nfs/dbraw/zinc/90/01/97/343900197.db2.gz ILFNNVREVBLEIE-UHFFFAOYSA-N 0 3 173.215 0.932 10 30 ACEEHN C#CCN[C@@H]1CCO[C@@H]1C 132934213 343907584 /nfs/dbraw/zinc/90/75/84/343907584.db2.gz GETRUFAILXKCGR-HTQZYQBOSA-N 0 3 139.198 0.387 10 30 ACEEHN C#CCN[C@H]1CCO[C@@H]1C 132934659 343907666 /nfs/dbraw/zinc/90/76/66/343907666.db2.gz GETRUFAILXKCGR-SFYZADRCSA-N 0 3 139.198 0.387 10 30 ACEEHN C#CCN[C@H]1CCO[C@H]1C 132934863 343907821 /nfs/dbraw/zinc/90/78/21/343907821.db2.gz GETRUFAILXKCGR-YUMQZZPRSA-N 0 3 139.198 0.387 10 30 ACEEHN C#CCN[C@@H]1CCO[C@H]1C 132934449 343907884 /nfs/dbraw/zinc/90/78/84/343907884.db2.gz GETRUFAILXKCGR-JGVFFNPUSA-N 0 3 139.198 0.387 10 30 ACEEHN O=CCN1C[C@H]2CCC[C@@H]2C1 132945053 343908112 /nfs/dbraw/zinc/90/81/12/343908112.db2.gz BXMYCYYVBTTWKN-RKDXNWHRSA-N 0 3 153.225 0.917 10 30 ACEEHN O=CCN1C[C@@H]2CCC[C@H]2C1 132944858 343908139 /nfs/dbraw/zinc/90/81/39/343908139.db2.gz BXMYCYYVBTTWKN-IUCAKERBSA-N 0 3 153.225 0.917 10 30 ACEEHN O=CCN1C[C@H]2CCC[C@H]2C1 132944675 343908421 /nfs/dbraw/zinc/90/84/21/343908421.db2.gz BXMYCYYVBTTWKN-DTORHVGOSA-N 0 3 153.225 0.917 10 30 ACEEHN CCc1cnccc1C(N)=NN 133028852 343910577 /nfs/dbraw/zinc/91/05/77/343910577.db2.gz BWVZKMLCSCVVBO-UHFFFAOYSA-N 0 3 164.212 0.223 10 30 ACEEHN C[C@@H](NC1CC=CC1)/C(N)=N/O 133126619 343911789 /nfs/dbraw/zinc/91/17/89/343911789.db2.gz JFJSAKNDGRHGEA-ZCFIWIBFSA-N 0 3 169.228 0.430 10 30 ACEEHN N/C(CNC1CC=CC1)=N/O 133124738 343912005 /nfs/dbraw/zinc/91/20/05/343912005.db2.gz DWLMDZOMRFRWHG-UHFFFAOYSA-N 0 3 155.201 0.041 10 30 ACEEHN C[C@H](NC1CC=CC1)/C(N)=N/O 133126429 343912072 /nfs/dbraw/zinc/91/20/72/343912072.db2.gz JFJSAKNDGRHGEA-LURJTMIESA-N 0 3 169.228 0.430 10 30 ACEEHN COc1cc(C#CCN)ccn1 133311575 343915837 /nfs/dbraw/zinc/91/58/37/343915837.db2.gz RWOKHGZNNOJRED-UHFFFAOYSA-N 0 3 162.192 0.400 10 30 ACEEHN CC#CCN[C@@H]1CCO[C@H]1C 133466553 343919124 /nfs/dbraw/zinc/91/91/24/343919124.db2.gz LJDSOXDWPTVVEX-DTWKUNHWSA-N 0 3 153.225 0.777 10 30 ACEEHN CC#CCN[C@H]1CCO[C@@H]1C 133466358 343919249 /nfs/dbraw/zinc/91/92/49/343919249.db2.gz LJDSOXDWPTVVEX-BDAKNGLRSA-N 0 3 153.225 0.777 10 30 ACEEHN CC#CCN[C@H]1CCO[C@H]1C 133466789 343919486 /nfs/dbraw/zinc/91/94/86/343919486.db2.gz LJDSOXDWPTVVEX-IUCAKERBSA-N 0 3 153.225 0.777 10 30 ACEEHN CN(C[C@@H]1CO1)[C@@H]1CCOC1 133516796 343920974 /nfs/dbraw/zinc/92/09/74/343920974.db2.gz BJKILQWYSSLGQX-HTQZYQBOSA-N 0 3 157.213 0.106 10 30 ACEEHN CN(C[C@H]1CO1)[C@@H]1CCOC1 133517028 343921056 /nfs/dbraw/zinc/92/10/56/343921056.db2.gz BJKILQWYSSLGQX-SFYZADRCSA-N 0 3 157.213 0.106 10 30 ACEEHN C#CCN(C)[C@H]1CCO[C@@H]1C 133538638 343921439 /nfs/dbraw/zinc/92/14/39/343921439.db2.gz JUISCFDXZRPJRT-BDAKNGLRSA-N 0 3 153.225 0.729 10 30 ACEEHN C#CCN(C)[C@H]1CCO[C@H]1C 133538825 343921515 /nfs/dbraw/zinc/92/15/15/343921515.db2.gz JUISCFDXZRPJRT-IUCAKERBSA-N 0 3 153.225 0.729 10 30 ACEEHN C#CCN(C)[C@@H]1CCO[C@H]1C 133538466 343921556 /nfs/dbraw/zinc/92/15/56/343921556.db2.gz JUISCFDXZRPJRT-DTWKUNHWSA-N 0 3 153.225 0.729 10 30 ACEEHN C#CCN(C)[C@@H]1CCO[C@@H]1C 133538250 343921841 /nfs/dbraw/zinc/92/18/41/343921841.db2.gz JUISCFDXZRPJRT-RKDXNWHRSA-N 0 3 153.225 0.729 10 30 ACEEHN C#C[C@@H](N)C1(OC)CCC1 133650711 343923781 /nfs/dbraw/zinc/92/37/81/343923781.db2.gz IJXRQEDTUJDUHJ-SSDOTTSWSA-N 0 3 139.198 0.516 10 30 ACEEHN C#C[C@H](N)C1(OC)CCC1 133650911 343923809 /nfs/dbraw/zinc/92/38/09/343923809.db2.gz IJXRQEDTUJDUHJ-ZETCQYMHSA-N 0 3 139.198 0.516 10 30 ACEEHN C#C[C@@H](NC)C1(OC)CCC1 133717492 343924874 /nfs/dbraw/zinc/92/48/74/343924874.db2.gz DZWHZVBYLWRXHS-MRVPVSSYSA-N 0 3 153.225 0.777 10 30 ACEEHN C[C@H](O)CCN1CCC(=NO)CC1 133831103 343927774 /nfs/dbraw/zinc/92/77/74/343927774.db2.gz PRKIDDOFSMPACH-QMMMGPOBSA-N 0 3 186.255 0.683 10 30 ACEEHN C[C@@H](O)CCN1CCC(=NO)CC1 133831283 343927825 /nfs/dbraw/zinc/92/78/25/343927825.db2.gz PRKIDDOFSMPACH-MRVPVSSYSA-N 0 3 186.255 0.683 10 30 ACEEHN C#C[C@@H](N)[C@@H](CC)OC 133890234 343929081 /nfs/dbraw/zinc/92/90/81/343929081.db2.gz PMNJJCQVRBWKPS-RNFRBKRXSA-N 0 3 127.187 0.372 10 30 ACEEHN C#CCN[C@H](C)CC#C 133895529 343929124 /nfs/dbraw/zinc/92/91/24/343929124.db2.gz LZONRRXJWLSCCQ-MRVPVSSYSA-N 0 3 121.183 0.621 10 30 ACEEHN C#C[C@H](N)[C@H](CC)OC 133890440 343929144 /nfs/dbraw/zinc/92/91/44/343929144.db2.gz PMNJJCQVRBWKPS-BQBZGAKWSA-N 0 3 127.187 0.372 10 30 ACEEHN C#C[C@H](N)[C@@H](CC)OC 133890623 343929220 /nfs/dbraw/zinc/92/92/20/343929220.db2.gz PMNJJCQVRBWKPS-NKWVEPMBSA-N 0 3 127.187 0.372 10 30 ACEEHN CN(C)Nc1ncc(N)cc1C#N 133930249 343929789 /nfs/dbraw/zinc/92/97/89/343929789.db2.gz DXUGBNDGLKNGPC-UHFFFAOYSA-N 0 3 177.211 0.424 10 30 ACEEHN C#CCCN[C@@H](C)C#C 134039448 343932230 /nfs/dbraw/zinc/93/22/30/343932230.db2.gz SWVMFQLKFZEMEY-QMMMGPOBSA-N 0 3 121.183 0.621 10 30 ACEEHN C#CCCN[C@H](C)C#C 134039697 343932285 /nfs/dbraw/zinc/93/22/85/343932285.db2.gz SWVMFQLKFZEMEY-MRVPVSSYSA-N 0 3 121.183 0.621 10 30 ACEEHN CN1CCC[C@H](NCCC#N)C1 134245112 343938024 /nfs/dbraw/zinc/93/80/24/343938024.db2.gz GRTLUTUACFRTJP-VIFPVBQESA-N 0 3 167.256 0.584 10 30 ACEEHN CN1CCC[C@@H](NCCC#N)C1 134245136 343938038 /nfs/dbraw/zinc/93/80/38/343938038.db2.gz GRTLUTUACFRTJP-SECBINFHSA-N 0 3 167.256 0.584 10 30 ACEEHN CC[C@@H](C#N)[C@]1(O)CCCN(C)C1 134369011 343941816 /nfs/dbraw/zinc/94/18/16/343941816.db2.gz MAEZPUOMERMRRQ-UWVGGRQHSA-N 0 3 182.267 0.993 10 30 ACEEHN CC[C@@H](C#N)[C@@]1(O)CCCN(C)C1 134369055 343942104 /nfs/dbraw/zinc/94/21/04/343942104.db2.gz MAEZPUOMERMRRQ-VHSXEESVSA-N 0 3 182.267 0.993 10 30 ACEEHN C#CCN(C)c1ncc(CN)c(C)n1 134496445 343943792 /nfs/dbraw/zinc/94/37/92/343943792.db2.gz FMWSYFIHOMDJTN-UHFFFAOYSA-N 0 3 190.250 0.313 10 30 ACEEHN N/C(CN1CC[C@H]2CCCC[C@@H]21)=N\O 134823082 343949514 /nfs/dbraw/zinc/94/95/14/343949514.db2.gz ASUNZAAFKFAGPD-BDAKNGLRSA-N 0 3 197.282 0.997 10 30 ACEEHN N/C(CN1CC[C@H]2CCCC[C@H]21)=N\O 134823059 343949668 /nfs/dbraw/zinc/94/96/68/343949668.db2.gz ASUNZAAFKFAGPD-RKDXNWHRSA-N 0 3 197.282 0.997 10 30 ACEEHN N/C(CN1CC[C@@H]2CCCC[C@@H]21)=N\O 134823042 343950022 /nfs/dbraw/zinc/95/00/22/343950022.db2.gz ASUNZAAFKFAGPD-IUCAKERBSA-N 0 3 197.282 0.997 10 30 ACEEHN C[C@@]1(C(=O)N[O-])CCC[C@H]1[NH3+] 134940441 343951892 /nfs/dbraw/zinc/95/18/92/343951892.db2.gz OCVZLTSKTAAWOM-IYSWYEEDSA-N 0 3 158.201 0.009 10 30 ACEEHN C[C@]1(C(=O)N[O-])CCC[C@H]1[NH3+] 134940421 343951957 /nfs/dbraw/zinc/95/19/57/343951957.db2.gz OCVZLTSKTAAWOM-VDTYLAMSSA-N 0 3 158.201 0.009 10 30 ACEEHN CC(C)(C(=O)N[O-])[C@@H]1CCC[NH2+]C1 135080550 343954155 /nfs/dbraw/zinc/95/41/55/343954155.db2.gz CWVINJPPZQXTIJ-SSDOTTSWSA-N 0 3 186.255 0.518 10 30 ACEEHN CC(C)(C(=O)N[O-])[C@H]1CCC[NH2+]C1 135080568 343954457 /nfs/dbraw/zinc/95/44/57/343954457.db2.gz CWVINJPPZQXTIJ-ZETCQYMHSA-N 0 3 186.255 0.518 10 30 ACEEHN C#C[C@H](C)NCCOC 135159117 343955667 /nfs/dbraw/zinc/95/56/67/343955667.db2.gz SMLBOJRKGPMSNH-ZETCQYMHSA-N 0 3 127.187 0.244 10 30 ACEEHN C#C[C@H](C)NCC=C 135158922 343955740 /nfs/dbraw/zinc/95/57/40/343955740.db2.gz HEQLPQAWFLBWLZ-ZETCQYMHSA-N 0 3 109.172 0.784 10 30 ACEEHN C#C[C@@H](C)NCCOC 135159136 343955778 /nfs/dbraw/zinc/95/57/78/343955778.db2.gz SMLBOJRKGPMSNH-SSDOTTSWSA-N 0 3 127.187 0.244 10 30 ACEEHN C#C[C@@H](C)NCC=C 135158943 343955831 /nfs/dbraw/zinc/95/58/31/343955831.db2.gz HEQLPQAWFLBWLZ-SSDOTTSWSA-N 0 3 109.172 0.784 10 30 ACEEHN C#C[C@H](C)NC(C)(C)CO 135166305 343956241 /nfs/dbraw/zinc/95/62/41/343956241.db2.gz TWRVEXWUYCJZFD-ZETCQYMHSA-N 0 3 141.214 0.369 10 30 ACEEHN C#C[C@@H](C)NC(C)(C)CO 135166320 343956261 /nfs/dbraw/zinc/95/62/61/343956261.db2.gz TWRVEXWUYCJZFD-SSDOTTSWSA-N 0 3 141.214 0.369 10 30 ACEEHN C=CC(=O)[C@H](C)N 135404089 343961679 /nfs/dbraw/zinc/96/16/79/343961679.db2.gz JWUXKBVKPSDXBM-BYPYZUCNSA-N 0 3 99.133 0.089 10 30 ACEEHN C=C(C)C(=O)[C@@H](C)N 135404157 343961499 /nfs/dbraw/zinc/96/14/99/343961499.db2.gz XXVJKODLVQJOTE-RXMQYKEDSA-N 0 3 113.160 0.479 10 30 ACEEHN C[C@@H](N)C(=O)C1=COCCC1 135404204 343961508 /nfs/dbraw/zinc/96/15/08/343961508.db2.gz ZGXMAPJNBNKSTA-ZCFIWIBFSA-N 0 3 155.197 0.597 10 30 ACEEHN C=C(C)C(=O)CNC 135405360 343961592 /nfs/dbraw/zinc/96/15/92/343961592.db2.gz KPOSVHFBSLZPOB-UHFFFAOYSA-N 0 3 113.160 0.351 10 30 ACEEHN C[C@H](N)C(=O)C1=COCCC1 135404184 343961614 /nfs/dbraw/zinc/96/16/14/343961614.db2.gz ZGXMAPJNBNKSTA-LURJTMIESA-N 0 3 155.197 0.597 10 30 ACEEHN C=C(C)C(=O)[C@H](C)N 135404136 343961628 /nfs/dbraw/zinc/96/16/28/343961628.db2.gz XXVJKODLVQJOTE-YFKPBYRVSA-N 0 3 113.160 0.479 10 30 ACEEHN C=CC(=O)[C@H](C)NC 135411219 343961873 /nfs/dbraw/zinc/96/18/73/343961873.db2.gz ZTBAQTHMXDYOII-YFKPBYRVSA-N 0 3 113.160 0.349 10 30 ACEEHN C=CC(=O)C(C)(C)NC 135411939 343961894 /nfs/dbraw/zinc/96/18/94/343961894.db2.gz BXBRJJSTSYLJPP-UHFFFAOYSA-N 0 3 127.187 0.740 10 30 ACEEHN C=C(C)C(=O)[C@@H](C)NC 135411277 343961946 /nfs/dbraw/zinc/96/19/46/343961946.db2.gz DAVLSLQUQGYPDB-ZCFIWIBFSA-N 0 3 127.187 0.740 10 30 ACEEHN C=CC(=O)CNCC 135409795 343962129 /nfs/dbraw/zinc/96/21/29/343962129.db2.gz XRHQNDALBRYJHC-UHFFFAOYSA-N 0 3 113.160 0.351 10 30 ACEEHN C=C(C)C(=O)[C@H](C)NC 135411262 343962167 /nfs/dbraw/zinc/96/21/67/343962167.db2.gz DAVLSLQUQGYPDB-LURJTMIESA-N 0 3 127.187 0.740 10 30 ACEEHN C=CC(=O)[C@@H](C)NC 135411236 343962189 /nfs/dbraw/zinc/96/21/89/343962189.db2.gz ZTBAQTHMXDYOII-RXMQYKEDSA-N 0 3 113.160 0.349 10 30 ACEEHN C=C(C)C(=O)C[C@H]1CNCCO1 135422839 343962376 /nfs/dbraw/zinc/96/23/76/343962376.db2.gz NTPOEEXGEZDYFW-QMMMGPOBSA-N 0 3 169.224 0.510 10 30 ACEEHN C=CC(=O)[C@@H](N)CC 135421056 343962426 /nfs/dbraw/zinc/96/24/26/343962426.db2.gz NBXOCLHXCSLZGI-YFKPBYRVSA-N 0 3 113.160 0.479 10 30 ACEEHN C=C(C)C(=O)C[C@@H]1CNCCO1 135422819 343962448 /nfs/dbraw/zinc/96/24/48/343962448.db2.gz NTPOEEXGEZDYFW-MRVPVSSYSA-N 0 3 169.224 0.510 10 30 ACEEHN C=CC(=O)[C@H](N)CC 135421075 343962480 /nfs/dbraw/zinc/96/24/80/343962480.db2.gz NBXOCLHXCSLZGI-RXMQYKEDSA-N 0 3 113.160 0.479 10 30 ACEEHN C=C(C)C(=O)[C@@H](N)CC 135421101 343962510 /nfs/dbraw/zinc/96/25/10/343962510.db2.gz ZFBGUHIPFWQBEC-LURJTMIESA-N 0 3 127.187 0.869 10 30 ACEEHN C=C(C)C(=O)[C@H](N)CC 135421122 343962526 /nfs/dbraw/zinc/96/25/26/343962526.db2.gz ZFBGUHIPFWQBEC-ZCFIWIBFSA-N 0 3 127.187 0.869 10 30 ACEEHN C=CC(=O)[C@@](C)(N)CC 135425398 343962808 /nfs/dbraw/zinc/96/28/08/343962808.db2.gz VSUFOYXVSFQCAM-ZETCQYMHSA-N 0 3 127.187 0.869 10 30 ACEEHN C=C(C)C(=O)C1(N)CCOCC1 135431915 343962925 /nfs/dbraw/zinc/96/29/25/343962925.db2.gz XHZUKCZZTZITMX-UHFFFAOYSA-N 0 3 169.224 0.640 10 30 ACEEHN C=CC(=O)[C@](C)(N)CC 135425420 343962929 /nfs/dbraw/zinc/96/29/29/343962929.db2.gz VSUFOYXVSFQCAM-SSDOTTSWSA-N 0 3 127.187 0.869 10 30 ACEEHN CC#CCNC(=O)C(C)=C1CNC1 135461934 343963542 /nfs/dbraw/zinc/96/35/42/343963542.db2.gz PKETXFYDBLWPOZ-UHFFFAOYSA-N 0 3 178.235 0.046 10 30 ACEEHN CC(C(=O)N[C@@H](C)CC#N)=C1CNC1 135450938 343963592 /nfs/dbraw/zinc/96/35/92/343963592.db2.gz ZRBAZCSLYHNZMG-ZETCQYMHSA-N 0 3 193.250 0.324 10 30 ACEEHN CC(C(=O)NC[C@H](C)C#N)=C1CNC1 135451813 343963641 /nfs/dbraw/zinc/96/36/41/343963641.db2.gz MYIUWHHLFZFMDV-SSDOTTSWSA-N 0 3 193.250 0.182 10 30 ACEEHN CC(C(=O)N[C@H](C)CC#N)=C1CNC1 135450956 343963665 /nfs/dbraw/zinc/96/36/65/343963665.db2.gz ZRBAZCSLYHNZMG-SSDOTTSWSA-N 0 3 193.250 0.324 10 30 ACEEHN CNCc1ccc(C#N)o1 135481310 343964061 /nfs/dbraw/zinc/96/40/61/343964061.db2.gz DFSFAWLIWSUFJB-UHFFFAOYSA-N 0 3 136.154 0.871 10 30 ACEEHN Cc1cc(-n2cnc(C#N)n2)ccn1 135567079 343965561 /nfs/dbraw/zinc/96/55/61/343965561.db2.gz QCRAHSWEAVPQFF-UHFFFAOYSA-N 0 3 185.190 0.842 10 30 ACEEHN CC[C@H]1CC[C@H](C)N1/C(N)=N/O 136643321 343981334 /nfs/dbraw/zinc/98/13/34/343981334.db2.gz DZWNPJJZZWVLIL-BQBZGAKWSA-N 0 3 171.244 0.953 10 30 ACEEHN CC[C@@H]1CC[C@@H](C)N1/C(N)=N/O 136643358 343981387 /nfs/dbraw/zinc/98/13/87/343981387.db2.gz DZWNPJJZZWVLIL-RNFRBKRXSA-N 0 3 171.244 0.953 10 30 ACEEHN CC[C@H]1CC[C@@H](C)N1/C(N)=N/O 136643392 343981542 /nfs/dbraw/zinc/98/15/42/343981542.db2.gz DZWNPJJZZWVLIL-RQJHMYQMSA-N 0 3 171.244 0.953 10 30 ACEEHN CC[C@@H]1CC[C@H](C)N1/C(N)=N/O 136643284 343981575 /nfs/dbraw/zinc/98/15/75/343981575.db2.gz DZWNPJJZZWVLIL-NKWVEPMBSA-N 0 3 171.244 0.953 10 30 ACEEHN Cc1cc(N=CN(C)C)n[nH]1 136746852 343982090 /nfs/dbraw/zinc/98/20/90/343982090.db2.gz VEBOLPYVBWARQY-VMPITWQZSA-N 0 3 152.201 0.940 10 30 ACEEHN NCC#Cc1ccc([N+](=O)[O-])cc1 138853230 343990857 /nfs/dbraw/zinc/99/08/57/343990857.db2.gz ANUZQOQFFWENHS-UHFFFAOYSA-N 0 3 176.175 0.905 10 30 ACEEHN C#C[C@@H](N)CC(=O)OC(C)(C)C 140069155 343997771 /nfs/dbraw/zinc/99/77/71/343997771.db2.gz PWUDPEAZIKMXHE-SSDOTTSWSA-N 0 3 169.224 0.679 10 30 ACEEHN N#Cc1cc(CN)co1 140474986 344000430 /nfs/dbraw/zinc/00/04/30/344000430.db2.gz JFMZCTUWJNFYPL-UHFFFAOYSA-N 0 3 122.127 0.610 10 30 ACEEHN CN(C)CC#CCOC1=NOCC1 141811151 344008286 /nfs/dbraw/zinc/00/82/86/344008286.db2.gz CADHNBBPGYVTOA-UHFFFAOYSA-N 0 3 182.223 0.302 10 30 ACEEHN NCC#Cc1ccccc1C=O 142000573 344009430 /nfs/dbraw/zinc/00/94/30/344009430.db2.gz ADOVQLFZCVLJHH-UHFFFAOYSA-N 0 3 159.188 0.809 10 30 ACEEHN C=C(C)CON1CCNCC1 142702808 344014023 /nfs/dbraw/zinc/01/40/23/344014023.db2.gz CBPUKGGTKHVRDT-UHFFFAOYSA-N 0 3 156.229 0.399 10 30 ACEEHN NCC#Cc1ccccc1N 143351087 344018547 /nfs/dbraw/zinc/01/85/47/344018547.db2.gz YWSLTIJJOOCFRG-UHFFFAOYSA-N 0 3 146.193 0.579 10 30 ACEEHN NN=C1CCN(c2ccncc2)CC1 144185466 344025291 /nfs/dbraw/zinc/02/52/91/344025291.db2.gz FJGYTHHJZCQFTQ-UHFFFAOYSA-N 0 3 190.250 0.997 10 30 ACEEHN C=C(C)CNC(=O)[C@@H](C)N 144448647 344027245 /nfs/dbraw/zinc/02/72/45/344027245.db2.gz IIJVOQRDRNDFEY-ZCFIWIBFSA-N 0 3 142.202 0.026 10 30 ACEEHN O=CC[C@H]1CN2CCC1CC2 144791367 344029254 /nfs/dbraw/zinc/02/92/54/344029254.db2.gz XCDDECCKYFDTKT-VIFPVBQESA-N 0 3 153.225 0.917 10 30 ACEEHN O=CC[C@@H]1CN2CCC1CC2 144791177 344029516 /nfs/dbraw/zinc/02/95/16/344029516.db2.gz XCDDECCKYFDTKT-SECBINFHSA-N 0 3 153.225 0.917 10 30 ACEEHN CN([O-])C(=O)C1([NH3+])CCCC1 145414153 344033545 /nfs/dbraw/zinc/03/35/45/344033545.db2.gz ZTGGRRWEAIUXHM-UHFFFAOYSA-N 0 3 158.201 0.106 10 30 ACEEHN C[C@@H](N)C(=O)N1CC[C@](C)(C#N)C1 145561927 344034463 /nfs/dbraw/zinc/03/44/63/344034463.db2.gz APPJEUDJRISKDK-VXNVDRBHSA-N 0 3 181.239 0.096 10 30 ACEEHN C[C@@H](N)C(=O)N1CC[C@@](C)(C#N)C1 145562114 344034632 /nfs/dbraw/zinc/03/46/32/344034632.db2.gz APPJEUDJRISKDK-APPZFPTMSA-N 0 3 181.239 0.096 10 30 ACEEHN O=C(NO)c1ccc2c(c1)CNC2 145654801 344035051 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344053033 /nfs/dbraw/zinc/05/30/33/344053033.db2.gz HSRACTZWAQTUBL-IUCAKERBSA-N 0 3 153.225 0.777 10 30 ACEEHN C#CCNC[C@@H]1CC[C@@H](C)O1 148338000 344053055 /nfs/dbraw/zinc/05/30/55/344053055.db2.gz HSRACTZWAQTUBL-BDAKNGLRSA-N 0 3 153.225 0.777 10 30 ACEEHN C#CCNC[C@H]1CC[C@@H](C)O1 148337597 344053093 /nfs/dbraw/zinc/05/30/93/344053093.db2.gz HSRACTZWAQTUBL-RKDXNWHRSA-N 0 3 153.225 0.777 10 30 ACEEHN C#CCNC[C@H]1CC[C@H](C)O1 148337800 344053096 /nfs/dbraw/zinc/05/30/96/344053096.db2.gz HSRACTZWAQTUBL-DTWKUNHWSA-N 0 3 153.225 0.777 10 30 ACEEHN N#C[C@H]1C[C@H]2CCN(C1)C2 148680194 344057580 /nfs/dbraw/zinc/05/75/80/344057580.db2.gz CQLRBTFAUYWHBK-HTQZYQBOSA-N 0 3 136.198 0.852 10 30 ACEEHN C=CCCN1CCN(C)CC1 149464977 344065789 /nfs/dbraw/zinc/06/57/89/344065789.db2.gz FNAYKQQITUBKFI-UHFFFAOYSA-N 0 3 154.257 0.810 10 30 ACEEHN N=C(N)N=NC1CCSCC1 156111637 344080007 /nfs/dbraw/zinc/08/00/07/344080007.db2.gz PIMSGOMJKUQJHO-UHFFFAOYSA-N 0 3 172.257 0.352 10 30 ACEEHN C#CCN(C)CCSC 156194370 344081990 /nfs/dbraw/zinc/08/19/90/344081990.db2.gz FGZOCNLZBDNSJG-UHFFFAOYSA-N 0 3 143.255 0.914 10 30 ACEEHN C#CC[C@H](F)CN 156353422 344083050 /nfs/dbraw/zinc/08/30/50/344083050.db2.gz YVHOMPZIJAFZSY-YFKPBYRVSA-N 0 3 101.124 0.307 10 30 ACEEHN C=C[C@@H](F)CN 156341734 344083209 /nfs/dbraw/zinc/08/32/09/344083209.db2.gz MNIZGWVRAFIZFK-SCSAIBSYSA-N 0 3 89.113 0.469 10 30 ACEEHN C=C[C@H](F)CN 156341590 344083339 /nfs/dbraw/zinc/08/33/39/344083339.db2.gz MNIZGWVRAFIZFK-BYPYZUCNSA-N 0 3 89.113 0.469 10 30 ACEEHN C#CC[C@@H](F)CN 156353554 344083401 /nfs/dbraw/zinc/08/34/01/344083401.db2.gz YVHOMPZIJAFZSY-RXMQYKEDSA-N 0 3 101.124 0.307 10 30 ACEEHN C=C(C)[C@H](F)CN 156369763 344083787 /nfs/dbraw/zinc/08/37/87/344083787.db2.gz WBVTUZWEFBYCBV-RXMQYKEDSA-N 0 3 103.140 0.859 10 30 ACEEHN C#CCC[C@H](F)CN 156366620 344083834 /nfs/dbraw/zinc/08/38/34/344083834.db2.gz KKUFJKKRFYNUNR-LURJTMIESA-N 0 3 115.151 0.697 10 30 ACEEHN C=CC[C@H](F)CN 156366360 344083957 /nfs/dbraw/zinc/08/39/57/344083957.db2.gz SPWJOECMYIPTRG-YFKPBYRVSA-N 0 3 103.140 0.859 10 30 ACEEHN C=C(C)[C@@H](F)CN 156369871 344084016 /nfs/dbraw/zinc/08/40/16/344084016.db2.gz WBVTUZWEFBYCBV-YFKPBYRVSA-N 0 3 103.140 0.859 10 30 ACEEHN C=CC[C@@H](F)CN 156366479 344084054 /nfs/dbraw/zinc/08/40/54/344084054.db2.gz SPWJOECMYIPTRG-RXMQYKEDSA-N 0 3 103.140 0.859 10 30 ACEEHN C#CCC[C@@H](F)CN 156366742 344084130 /nfs/dbraw/zinc/08/41/30/344084130.db2.gz KKUFJKKRFYNUNR-ZCFIWIBFSA-N 0 3 115.151 0.697 10 30 ACEEHN C#C[C@@]1(F)CCCNC1 156373713 344084446 /nfs/dbraw/zinc/08/44/46/344084446.db2.gz QIICIWULHUHFTC-SSDOTTSWSA-N 0 3 127.162 0.711 10 30 ACEEHN C#C[C@]1(F)CCCNC1 156373576 344084486 /nfs/dbraw/zinc/08/44/86/344084486.db2.gz QIICIWULHUHFTC-ZETCQYMHSA-N 0 3 127.162 0.711 10 30 ACEEHN CCN[C@]1(C#N)CCN(C)[C@H](C)C1 156428212 344086606 /nfs/dbraw/zinc/08/66/06/344086606.db2.gz DJWXCXVGWLPHRM-NXEZZACHSA-N 0 3 181.283 0.972 10 30 ACEEHN C#C[C@@](C)(F)CN 156431651 344086642 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