SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
CCN(CC)c1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)[C@@](C)(OC=C[C@H](OC)[C@@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N1)O4
| 0
|
QTLQVMGAXZJADU-SPFUGJLESA-N
|
O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(c5scnc5c4c3C2=O)N1
|
CCN(CC)c1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)[C@@](C)(OC=C[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N1)O4
| 0
|
QTLQVMGAXZJADU-BWTJDRERSA-N
|
O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(c5scnc5c4c3C2=O)N1
|
COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)N(S(C)(=O)=O)[C@@H](C)C2
| 1
|
YZFSCLLJPJPXBQ-GRWTVWFQSA-N
|
c1ccc([C@@H]2NCCC[C@@H]2NCc2ccc3c(c2)NCC3)cc1
|
C[C@@H]1[C@H](O)[C@@H](C)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
| 0
|
APKFDSVGJQXUKY-ZNVUZQDLSA-N
|
O=C1CCCCCCCCCCCC2CCC[C@H](C[C@@H](O[C@H]3CCCCO3)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\CCCCO1)O2
|
Cc1ccc(S(=O)(=O)NC(=O)N[C@@H]2[C@H]3CC[C@](C)([C@H]2O)C3(C)C)cc1
| 1
|
RMTYNAPTNBJHQI-ZXFNITATSA-N
|
O=C(N[C@H]1CC2CC[C@H]1C2)NS(=O)(=O)c1ccccc1
|
Cc1cc2c(c(=O)o1)C(c1ccc3c(c1)OCO3)CC(=O)O2
| 0
|
YQEQLRNLWUTTRS-UHFFFAOYSA-N
|
O=C1CC(c2ccc3c(c2)OCO3)c2c(ccoc2=O)O1
|
CC(F)(F)CNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
| 1
|
ZPKCBNMIGGUGFB-UHFFFAOYSA-N
|
O=C1NC2(CCN(C(=O)c3ccc4cccnc4c3)CC2)Cc2c[nH]nc21
|
OC(OCCOCCOC[C@@H]1C[C@H](OC(O)C(Cl)(Cl)Cl)[C@@H](O)[C@H](O[C@H]2[C@H](OCCOCCOC(O)C(Cl)(Cl)Cl)[C@@H](O)[C@H](O)O[C@@H]2COCCOC(O)C(Cl)(Cl)Cl)O1)C(Cl)(Cl)Cl
| 1
|
WJMRYHIVTCVMEG-NYBGLSEUSA-N
|
C1CC[C@H](O[C@H]2CCCOC2)OC1
|
CC(=O)OCC(=O)C1(O)C(C)CC2C3C=C(C)C4=Cc5c(cnn5-c5ccccc5)CC4(C)C3C(O)CC21C
| 1
|
RKHQGWMMUURILY-UHFFFAOYSA-N
|
C1=CC2C3CCCC3CCC2C2Cc3cnn(-c4ccccc4)c3C=C12
|
COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
| 1
|
MKXZASYAUGDDCJ-NJAFHUGGSA-N
|
c1ccc2c(c1)C[C@@H]1NCC[C@]23CCCC[C@H]13
|
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
| 1
|
JAQUASYNZVUNQP-PVAVHDDUSA-N
|
c1ccc2c(c1)C[C@@H]1NCC[C@]23CCCC[C@H]13
|
Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
| 1
|
KBEZZLAAKIIPFK-NJAFHUGGSA-N
|
c1ccc2c(c1)C[C@@H]1NCC[C@]23CCCC[C@H]13
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)[C@H](O)CO)c2cc1C
| 1
|
AUNGANRZJHBGPY-BZPMIXESSA-N
|
O=c1nc2[nH]c3ccccc3nc-2c(=O)[nH]1
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
| 0
|
AUNGANRZJHBGPY-UHFFFAOYSA-N
|
O=c1nc2[nH]c3ccccc3nc-2c(=O)[nH]1
|
COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
| 0
|
ZQUSFAUAYSEREK-UHFFFAOYSA-N
|
c1ccc(-c2ncn(C3CCCCC3)c2-c2ccncn2)cc1
|
CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](O[C@H]3C(C)=CC[C@H]4C[C@H](C[C@]5(CC[C@H](C)[C@H](C(C)C)O5)O4)OC(=O)[C@H]4C=C(C)[C@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@]45O)C[C@H]2OC)O[C@H](C)[C@@H]1O
| 0
|
VARHUCVRRNANBD-UDDRPVRUSA-N
|
O=C1O[C@@H]2C[C@H](CC=C[C@H](O[C@@H]3CC[C@@H](O[C@H]4CCCCO4)CO3)CC=CC=C3CO[C@@H]4CC=C[C@H]1C34)O[C@@]1(CCCCO1)C2
|
Clc1cc(Cl)c2c(c1)CCc1ccccc1C2n1ccnc1
| 0
|
MPTJIDOGFUQSQH-UHFFFAOYSA-N
|
c1ccc2c(c1)CCc1ccccc1C2n1ccnc1
|
CC1=C[C@@H]2[C@H]([C@@H](O)CC3(C)[C@H]2C[C@H](C)C3(O)C(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)C2(C)Cc3cnn(-c4ccccc4)c3C=C12
| 1
|
ZKIDWWQMNXGYHV-BNWNBVAUSA-N
|
O=C(OCC(=O)C1CC[C@@H]2C1CC[C@@H]1C3Cc4cnn(-c5ccccc5)c4C=C3C=C[C@H]12)c1ccccc1
|
CC1=C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2C[C@@H](C)[C@]3(O)C(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)[C@@]2(C)Cc3cnn(-c4ccccc4)c3C=C12
| 1
|
ZKIDWWQMNXGYHV-BYJSBFAFSA-N
|
O=C(OCC(=O)C1CC[C@@H]2C1CC[C@@H]1C3Cc4cnn(-c5ccccc5)c4C=C3C=C[C@H]12)c1ccccc1
|
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
| 0
|
ZZUFCTLCJUWOSV-UHFFFAOYSA-N
|
c1ccc(NCc2ccco2)cc1
|
NS(=O)(=O)c1cc(Cl)cc(NCc2ccco2)c1C(=O)O
| 1
|
WSBAPIWETHWAQV-UHFFFAOYSA-N
|
c1ccc(NCc2ccco2)cc1
|
CCC1(CC)C(=O)NC[C@H](C)C1=O
| 1
|
SIDLZWOQUZRBRU-ZETCQYMHSA-N
|
O=C1CCNC(=O)C1
|
CCC1(CC)C(=O)NCC(C)C1=O
| 1
|
SIDLZWOQUZRBRU-UHFFFAOYSA-N
|
O=C1CCNC(=O)C1
|
CCC1(CC)C(=O)NC[C@@H](C)C1=O
| 1
|
SIDLZWOQUZRBRU-SSDOTTSWSA-N
|
O=C1CCNC(=O)C1
|
NC1N=C(Cl)Nc2c1ncn2C1CC(O)C(CO)O1
| 1
|
OIMIXJIYPLKPMV-UHFFFAOYSA-N
|
C1=NCc2ncn(C3CCCO3)c2N1
|
COc1ccc2c3c1O[C@H]1[C@H](OC(=O)c4cccnc4)CC[C@H]4[C@@H](C2)N(C)CC[C@]341
| 1
|
GTGRMWCOZHEYRL-VORDWGOESA-N
|
O=C(O[C@@H]1CC[C@H]2[C@H]3Cc4cccc5c4[C@]2(CCN3)[C@H]1O5)c1cccnc1
|
COc1cc2oc(C)nc2cc1CNC1CCCNC1c1ccccc1
| 1
|
SXAIABXANQDJFT-UHFFFAOYSA-N
|
c1ccc(C2NCCCC2NCc2ccc3ocnc3c2)cc1
|
O=C(c1cc(-c2ccc(Br)s2)[nH]n1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
| 0
|
ZIWPNTSPVDDRIP-NWDGAFQWSA-N
|
O=C(c1cc(-c2cccs2)[nH]n1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
|
O=C(C(O)CO)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
| 0
|
QOXWWFVQIKDLAU-UHFFFAOYSA-N
|
C1CCOCC1
|
CN(N=O)C(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O
| 0
|
ZSJLQEPLLKMAKR-ZYNSJIGGSA-N
|
C1CCOCC1
|
CC=CC#CC#CC(O)C(C=CCCCO)OC1OC(CO)C(O)C(O)C1O
| 0
|
MMMUDYVKKPDZHS-UHFFFAOYSA-N
|
C1CCOCC1
|
CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O
| 0
|
ZSJLQEPLLKMAKR-UHFFFAOYSA-N
|
C1CCOCC1
|
CN(N=O)C(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O
| 0
|
ZSJLQEPLLKMAKR-XUVCUMPTSA-N
|
C1CCOCC1
|
CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
| 0
|
ZSJLQEPLLKMAKR-GKHCUFPYSA-N
|
C1CCOCC1
|
NC(=O)C1CCCCO1
| 1
|
MVZDZQRFEUOLOA-UHFFFAOYSA-N
|
C1CCOCC1
|
NC(=O)[C@@H]1CCCCO1
| 1
|
MVZDZQRFEUOLOA-YFKPBYRVSA-N
|
C1CCOCC1
|
CC(O)C1([SiH3])CCCCO1
| 0
|
SKLUGZYPCIFTJA-UHFFFAOYSA-N
|
C1CCOCC1
|
CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
| 0
|
ZSJLQEPLLKMAKR-NYMZXIIRSA-N
|
C1CCOCC1
|
NC1C(O)OC(CO)C(O)C1O
| 0
|
MSWZFWKMSRAUBD-UHFFFAOYSA-N
|
C1CCOCC1
|
O=C(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
| 0
|
PFCRQPBOOFTZGQ-UHFFFAOYSA-N
|
C1CCOCC1
|
OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
| 0
|
VQHSOMBJVWLPSR-UHFFFAOYSA-N
|
C1CCOCC1
|
CN(N=O)C(=O)NC1COC(CO)C(O)C1O
| 0
|
JHNBAYBOHHLNIA-UHFFFAOYSA-N
|
C1CCOCC1
|
OC1COC(O)C(O)C1O
| 0
|
SRBFZHDQGSBBOR-UHFFFAOYSA-N
|
C1CCOCC1
|
OC[C@H](O)[C@@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2[C@H]1O
| 1
|
OJYGBLRPYBAHRT-KLJZZCKASA-N
|
C1C[C@@H]2OCO[C@H]2O1
|
Cc1ccc(S[C@@H](C)C(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)cc1
| 1
|
XGFCGHHBDPFVGM-QFBILLFUSA-N
|
O=C(CSc1ccccc1)N[C@@H]1CCOc2ccccc21
|
Cc1ccc2c(c1)[C@H](NC(=O)[C@@H](C)Sc1ccccc1)CC(C)(C)O2
| 1
|
VKEPBONRLGUJJN-CRAIPNDOSA-N
|
O=C(CSc1ccccc1)N[C@@H]1CCOc2ccccc21
|
CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O
| 0
|
NCXMLFZGDNKEPB-UHFFFAOYSA-N
|
O=C1C=CC2OC2CCCC2CCCC(CC(OC3CCCCO3)C=CC=CC=CC=CCCO1)O2
|
CC(N=C(N=c1cc[nH]cc1)NC#N)C(C)(C)C
| 0
|
IVVNZDGDKPTYHK-UHFFFAOYSA-N
|
N=c1cc[nH]cc1
|
Cc1ccccc1-n1c(C=Cc2ccccn2)nc2ccccc2c1=O
| 1
|
MYGZNGAHFWOCLI-UHFFFAOYSA-N
|
O=c1c2ccccc2nc(C=Cc2ccccn2)n1-c1ccccc1
|
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C([C@@H]3CCCO3)S[C@H]12
| 0
|
HGGAKXAHAYOLDJ-UEZPWLPBSA-N
|
O=C1C[C@H]2SC([C@@H]3CCCO3)=CN12
|
C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
| 0
|
LCTZPQRFOZKZNK-UHFFFAOYSA-N
|
c1ccc(C(=C2CC[NH2+]CC2)c2ccccc2)cc1
|
CC(=O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C
| 1
|
DUHUCHOQIDJXAT-NMDWBQKESA-N
|
O=C1CC2CCCC2C2CC[C@@H]3CCCCC3C12
|
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
| 0
|
PSIFNNKUMBGKDQ-UHFFFAOYSA-N
|
c1ccc(-c2nnn[nH]2)c(-c2ccc(Cn3ccnc3)cc2)c1
|
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1
| 1
|
ZTVQQQVZCWLTDF-UHFFFAOYSA-N
|
c1ccc(NC2CCNCC2)cc1
|
COC1=CC(=O)OC1C(O)c1ccccc1Cl
| 1
|
ICDNYWJQGWNLFP-UHFFFAOYSA-N
|
O=C1C=CC(Cc2ccccc2)O1
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1
| 0
|
ZBBHBTPTTSWHBA-XMMPIXPASA-N
|
O=C(OCCNCc1ccccc1)C1=CNC=C[C@H]1c1ccccc1
|
CN1CCC2(C)CC(Cc3ccc(O)cc32)C1
| 1
|
ZOWQTJXNFTWSCS-UHFFFAOYSA-N
|
c1ccc2c(c1)CC1CNCCC2C1
|
Cc1cn(C2CC(N=NN)C(CO)O2)c(=O)[nH]c1=O
| 1
|
SKTNPLZNJYLKAP-UHFFFAOYSA-N
|
O=c1ccn(C2CCCO2)c(=O)[nH]1
|
CC#Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O
| 0
|
QLOCVMVCRJOTTM-UHFFFAOYSA-N
|
O=c1ccn(C2CCCO2)c(=O)[nH]1
|
O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1
| 1
|
DRTQHJPVMGBUCF-UHFFFAOYSA-N
|
O=c1ccn(C2CCCO2)c(=O)[nH]1
|
Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O
| 1
|
HBOMLICNUCNMMY-UHFFFAOYSA-N
|
O=c1ccn(C2CCCO2)c(=O)[nH]1
|
Cc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O
| 1
|
UXCAQJAQSWSNPQ-UHFFFAOYSA-N
|
O=c1ccn(C2CCCO2)c(=O)[nH]1
|
Cc1cn(C2CC(N=[N+]=N)C(CO)O2)c(=O)[nH]c1=O
| 1
|
GRNUVTSRBRIYIO-UHFFFAOYSA-O
|
O=c1ccn(C2CCCO2)c(=O)[nH]1
|
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr
| 0
|
ODZBBRURCPAEIQ-UHFFFAOYSA-N
|
O=c1ccn(C2CCCO2)c(=O)[nH]1
|
O=c1[nH]c(=O)n(C2CCCO2)cc1F
| 0
|
WFWLQNSHRPWKFK-UHFFFAOYSA-N
|
O=c1ccn(C2CCCO2)c(=O)[nH]1
|
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1C=CBr
| 0
|
GCQYYIHYQMVWLT-UHFFFAOYSA-N
|
O=c1ccn(C2CCCO2)c(=O)[nH]1
|
CC(C)c1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
| 0
|
PHUUXVYXSRZACJ-UHFFFAOYSA-N
|
O=c1ccn(C2CCCO2)c(=O)[nH]1
|
Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
| 0
|
IQFYYKKMVGJFEH-UHFFFAOYSA-N
|
O=c1ccn(C2CCCO2)c(=O)[nH]1
|
Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O
| 0
|
GBBJCSTXCAQSSJ-UHFFFAOYSA-N
|
O=c1ccn(C2CCCO2)c(=O)[nH]1
|
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F
| 0
|
VSQQQLOSPVPRAZ-UHFFFAOYSA-N
|
O=c1ccn(C2CCCO2)c(=O)[nH]1
|
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F
| 0
|
ODKNJVUHOIMIIZ-UHFFFAOYSA-N
|
O=c1ccn(C2CCCO2)c(=O)[nH]1
|
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I
| 0
|
XQFRJNBWHJMXHO-UHFFFAOYSA-N
|
O=c1ccn(C2CCCO2)c(=O)[nH]1
|
O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
| 1
|
QOYHHIBFXOOADH-UHFFFAOYSA-N
|
O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccccc1)c1ccccc1)CC2
|
c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
| 0
|
REYFJDPCWQRWAA-UHFFFAOYSA-N
|
c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
|
CCN1C(=O)N[C@@H](c2ccccc2)C1=O
| 1
|
SZQIFWWUIBRPBZ-VIFPVBQESA-N
|
O=C1NC(=O)[C@H](c2ccccc2)N1
|
COc1ccc(OC[C@H]2CN(C)CC[C@H]2c2ccccc2)cc1
| 1
|
OJSFTALXCYKKFQ-XLIONFOSSA-N
|
c1ccc(OC[C@H]2CNCC[C@H]2c2ccccc2)cc1
|
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12
| 0
|
HGGAKXAHAYOLDJ-FHZUQPTBSA-N
|
O=C1C[C@H]2SC([C@H]3CCCO3)=CN12
|
COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)o1
| 0
|
RZYCASPKLSFYLJ-NHDPSOOVSA-N
|
O=C1/C(=C/c2ccccc2)Oc2cc(OCc3ccco3)ccc21
|
COC1C=CC=C(C)C(=O)Nc2cc(O)c(NCCN(C)C)c(c2O)C=C(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O
| 1
|
OMOIZFYLRZUABO-UHFFFAOYSA-N
|
O=C1C=CC=CCCC=CCCCCC=Cc2cccc(c2)N1
|
CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
| 0
|
NSYZCCDSJNWWJL-RSIJSKADSA-N
|
O=C1CCCCOC(=O)C[C@@H](O[C@@H]2CCCCO2)C[C@@H](O[C@H]2CCCCO2)CCC1
|
CC1(C)S[C@H]2C(NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O
| 0
|
HGBLNBBNRORJKI-PCFYAGROSA-N
|
O=C(NC1C(=O)N2CCS[C@@H]12)C1CCCCC1
|
CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21
| 1
|
VQSZIPCGAGVRRP-UHFFFAOYSA-N
|
O=c1[nH]c2cnc3ccc(-c4ccc(OCCCN5CCCCC5)nc4)cc3c2[nH]1
|
N#Cc1ccc(OCC2CCN(C/C=C/I)CC2)cc1
| 1
|
QJRRQEZUOGOHQN-UNXLUWIOSA-N
|
c1ccc(OCC2CCNCC2)cc1
|
N#Cc1ccc(OCC2CCN(CC=CI)CC2)cc1
| 1
|
QJRRQEZUOGOHQN-UHFFFAOYSA-N
|
c1ccc(OCC2CCNCC2)cc1
|
C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
| 0
|
QJJXYPPXXYFBGM-UHFFFAOYSA-N
|
O=C1CC=CCCCCC2CCCC(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C=CC2CCCCC2)CCC1
|
C=Cc1c2[nH]c(c1C)C=C1N=C(C=c3[nH]c(c(CCC(=O)O)c3C)=Cc3[nH]c(c(C)c3CCC(=O)OC)C2)C2(C)C(C(=O)OC)=C(C(=O)OC)C=CC12
| 0
|
YVMCDRIYIRSXOL-UHFFFAOYSA-N
|
C1=CC2C3=Cc4ccc([nH]4)Cc4ccc([nH]4)C=c4ccc([nH]4)=CC(=N3)C2C=C1
|
COC(=O)C=C(c1ccsc1)c1c(O)c(O)c(C(CC(=O)OC)c2ccsc2)c(O)c1O
| 0
|
JKFZIMDTIXJCNR-UHFFFAOYSA-N
|
C=C(c1ccc(Cc2ccsc2)cc1)c1ccsc1
|
[C-]#[N+]C(=C\c1ccc(O)cc1)/C(=C/c1ccc(O)cc1)[N+]#[C-]
| 0
|
YBMVKDUTYAGKEW-WHYMJUELSA-N
|
C(/C=C/c1ccccc1)=C\c1ccccc1
|
N#CC(=C\c1ccc(O)cc1)/C(C#N)=C/c1ccc(O)cc1
| 0
|
OKFZCZSKKKVBDG-KAVGSWPWSA-N
|
C(/C=C/c1ccccc1)=C\c1ccccc1
|
C[N]C(=C\c1ccc(O)cc1)/C(=C/c1ccc(O)cc1)[N]C
| 0
|
SBVMUFINPJNGIY-WHYMJUELSA-N
|
C(/C=C/c1ccccc1)=C\c1ccccc1
|
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
| 0
|
ZWBTYMGEBZUQTK-PVLSIAFMSA-N
|
O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(c5c(c4c3C2=O)NC2(CCNCC2)N=5)=N1
|
CC[C@H](C(=O)OCCN1CCO[C@@H](c2ccccc2)[C@@H]1C)c1ccccc1
| 1
|
BAQKJENAVQLANS-YUXAGFNASA-N
|
O=C(Cc1ccccc1)OCCN1CCO[C@@H](c2ccccc2)C1
|
CC[C@@H](C(=O)OCCN1CCO[C@@H](c2ccccc2)[C@@H]1C)c1ccccc1
| 1
|
BAQKJENAVQLANS-VLCRHTCISA-N
|
O=C(Cc1ccccc1)OCCN1CCO[C@@H](c2ccccc2)C1
|
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
| 0
|
RCINICONZNJXQF-UHFFFAOYSA-N
|
O=C(CC(NC(=O)c1ccccc1)c1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1
|
C=C(N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)C(=NOC)c1csc(N)n1
| 0
|
LGOJYCXQLNHHSC-DOMZBBRYSA-N
|
C=C(N[C@@H]1C(=O)N2C=CCS[C@@H]12)C(=N)c1cscn1
|
O=C1CC=C2CCC(=O)N12
| 1
|
UVZCQQXOGJBEFH-UHFFFAOYSA-N
|
O=C1CC=C2CCC(=O)N12
|
Cc1cccc(C2(C(=O)N3CCCC3)CCN(CCCC(=O)c3ccc(F)cc3)CC2)c1
| 1
|
QFLXBYDLGCRGPT-UHFFFAOYSA-N
|
O=C(CCCN1CCC(C(=O)N2CCCC2)(c2ccccc2)CC1)c1ccccc1
|
O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
| 1
|
NCEXYHBECQHGNR-UHFFFAOYSA-N
|
O=S(=O)(Nc1ccccn1)c1ccc(N=Nc2ccccc2)cc1
|
CO[C@@]1(NC(=O)CSC(F)(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21.[Na]
| 0
|
CTNIKAMVZWCIOQ-OJMBIDBESA-N
|
O=C1C[C@H]2OCC(CSc3nnn[nH]3)=CN12
|
CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21
| 0
|
UHRBTBZOWWGKMK-DOMZBBRYSA-N
|
O=C1C[C@H]2OCC(CSc3nnn[nH]3)=CN12
|
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