smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN(OCC#C)C(=S)N(N)C=C | C#CCON(CC)C(=S)N(N)C=C | false | CCCCC(CC)C(C)C(C)CC | 199.279 | 55.9864 | 0.4772 | 3 | 1 | 26 | 41.73 | |
CNCC(NC(N)=S)=COCCO | CNCC(=COCCO)NC(N)=S | false | CCCCCC(CCC)CC(C)C | 205.283 | 54.9686 | -1.1107 | 4 | 4 | 28 | 79.54 | |
OCC#CC(=C)COS(=O)(=O)C=O | C=C(C#CCO)COS(=O)(=O)C=O | false | CCCCC(C)CCC(C)(C)CC | 204.203 | 45.6241 | -0.9251 | 5 | 1 | 21 | 80.67 | |
CN(N)C(=S)N(O)CCC1COC1 | CN(N)C(=S)N(O)CCC1COC1 | true | CC(C)C(C)C(C)CCC1CCC1 | C1COC1 | 205.283 | 51.9669 | -0.1955 | 4 | 2 | 28 | 61.96 |
CC1C2C3C2N2CC2C3CS1(=O)=O | CC1C2C3C(CS1(=O)=O)C1CN1C32 | false | CC1C2C3C4CC4C(CC1(C)C)C32 | O=S1(=O)CC2C3C(C1)C3N1CC21 | 199.275 | 48.0008 | -0.2681 | 3 | 0 | 26 | 37.15 |
CCNCS(=O)(=O)NC(NC)=NC | CCNCS(=O)(=O)NC(=NC)NC | false | CCCCC(C)(C)CC(CC)CC | 208.287 | 53.0179 | -1.322 | 4 | 3 | 29 | 82.59 | |
CC1C(O)C1CNN=C1SNC=N1 | CC1C(O)C1CNN=c1nc[nH]s1 | false | CC1C(C)C1CCCC1CCCC1 | c1nc(=NNCC2CC2)s[nH]1 | 200.267 | 48.6912 | -0.4967 | 5 | 3 | 25 | 73.3 |
CC(=C)OC1=NSC(=N1)C(=C)CN | C=C(C)Oc1nsc(C(=C)CN)n1 | false | CCC(C)C1CCC(CC(C)C)C1 | c1ncsn1 | 197.263 | 53.4394 | 1.4224 | 5 | 1 | 24 | 61.03 |
O=CC12CC(C3CC1CN3)S2(=O)=O | O=CC12CC(C3CC1CN3)S2(=O)=O | true | CCC12CC(C3CCC1C3)C2(C)C | O=S1(=O)C2CC1C1CC2CN1 | 201.247 | 46.0175 | -0.8971 | 4 | 1 | 24 | 63.24 |
CCNC=C(C=CC)S(=O)(=O)C=C | C=CS(=O)(=O)C(C=CC)=CNCC | false | CCCCC(CCC)C(C)(C)CC | 201.291 | 55.6905 | 1.5717 | 3 | 1 | 28 | 46.17 | |
N=C1COC2=CC3C(CS3(=O)=O)N12 | N=C1COC2=CC3C(CS3(=O)=O)N12 | true | CC1CCC2CC3C(CC3(C)C)C12 | N=C1COC2=CC3C(CS3(=O)=O)N12 | 200.219 | 44.9635 | -0.68353 | 4 | 1 | 21 | 70.46 |
CC1C2C1C1(CNS1(=O)=O)CC2N | CC1C2C(N)CC3(CNS3(=O)=O)C12 | false | CC1CC2(CCC2(C)C)C2C(C)C12 | O=S1(=O)NCC12CCC1CC12 | 202.279 | 48.3899 | -0.7287 | 3 | 2 | 27 | 72.19 |
CCCC1=C2N=CC=C(C)C2=NS1 | CCCc1snc2c(C)ccnc12 | false | CCCC1CCC2C(C)CCCC12 | c1cnc2csnc2c1 | 192.287 | 56.147 | 2.95222 | 3 | 0 | 25 | 25.78 |
CC(=O)N1NC2CC(C2=O)S1(=O)=O | CC(=O)N1NC2CC(C2=O)S1(=O)=O | true | CC(C)C1CC2CC(C2C)C1(C)C | O=C1C2CC1S(=O)(=O)NN2 | 204.207 | 41.7755 | -1.6071 | 5 | 1 | 21 | 83.55 |
CC(CN)CN1NC(C)CNC1=S | CC(CN)CN1NC(C)CNC1=S | true | CCC(C)CC1CC(C)CCC1C | S=C1NCCNN1 | 202.327 | 58.1228 | -0.3356 | 3 | 3 | 31 | 53.32 |
CC1=NOCCC(CO)CS1(=O)=O | CC1=NOCCC(CO)CS1(=O)=O | true | CCC1CCCCC(C)C(C)(C)C1 | O=S1(=O)C=NOCCCC1 | 207.251 | 48.0406 | -0.2366 | 5 | 1 | 26 | 75.96 |
COC1C(=C)C(OC)S(=O)(=O)C1=C | C=C1C(OC)C(=C)S(=O)(=O)C1OC | false | CCC1C(C)C(CC)C(C)(C)C1C | C=C1CC(=C)S(=O)(=O)C1 | 204.247 | 48.7938 | 0.4722 | 4 | 0 | 25 | 52.6 |
OCC(O)CCCN1SC(=O)C=N1 | O=c1cnn(CCCC(O)CO)s1 | false | CCC(C)CCCC1CCC(C)C1 | O=c1cn[nH]s1 | 204.251 | 48.7006 | -0.5618 | 6 | 2 | 25 | 75.35 |
O=C1CCC23NCS(=O)(=O)C2NC13 | O=C1CCC23NCS(=O)(=O)C2NC13 | true | CC1CCC23CCC(C)(C)C2CC13 | O=C1CCC23NCS(=O)(=O)C2NC13 | 202.235 | 44.6062 | -1.6385 | 5 | 2 | 23 | 75.27 |
CN(C)C1=NCC2=C(N1)SC(=O)N2 | CN(C)C1=NCc2[nH]c(=O)sc2N1 | false | CC1CC2CCC(C(C)C)CC2C1 | O=c1[nH]c2c(s1)NC=NC2 | 198.251 | 53.3884 | 0.2795 | 5 | 2 | 23 | 60.49 |
NCC1N(NC(N)=S)C(=O)CC1=C | C=C1CC(=O)N(NC(N)=S)C1CN | false | CCC1C(C)CC(C)C1CC(C)C | C=C1CNC(=O)C1 | 200.267 | 53.3665 | -1.1496 | 3 | 3 | 25 | 84.38 |
COC=CCC1=NNC(=S)NC1=C | C=C1NC(=S)NN=C1CC=COC | false | CCCCCC1CCC(C)CC1C | C=C1C=NNC(=S)N1 | 197.263 | 56.2104 | 0.884 | 3 | 2 | 24 | 45.65 |
CC1=NN=C(S1)C1OC(=O)C1C=C | C=CC1C(=O)OC1c1nnc(C)s1 | false | CCC1C(C)CC1C1CCC(C)C1 | O=C1CC(c2nncs2)O1 | 196.231 | 47.166 | 1.24662 | 5 | 0 | 21 | 52.08 |
CCC(C1=CC=CS1)C1(C)CCC1 | CCC(c1cccs1)C1(C)CCC1 | false | CCC(C1CCCC1)C1(C)CCC1 | c1csc(CC2CCC2)c1 | 194.343 | 59.309 | 4.4319 | 1 | 0 | 31 | 0 |
CC1=CC=C(ONC2=NOCO2)S1 | Cc1ccc(ONC2=NOCO2)s1 | false | CC1CCC(CCC2CCCC2)C1 | c1csc(ONC2=NOCO2)c1 | 200.219 | 47.2917 | 1.21522 | 6 | 1 | 21 | 52.08 |
CC1NC(=S)N(N)CCC2(C)OC12 | CC1NC(=S)N(N)CCC2(C)OC12 | true | CC1CCC2(C)CC2C(C)CC1C | S=C1NCCC2OC2CN1 | 201.295 | 53.9841 | -0.0137 | 3 | 2 | 28 | 53.82 |
CC1CCC(CO)NC(=S)N(N)C1 | CC1CCC(CO)NC(=S)N(N)C1 | true | CCC1CCC(C)CC(C)C(C)C1 | S=C1NCCCCCN1 | 203.311 | 55.8989 | -0.1726 | 3 | 3 | 30 | 61.52 |
CC12CC3=C(SN=N3)C1CC2C=O | CC12Cc3nnsc3C1CC2C=O | false | CCC1CC2C3CCCC3CC12C | C1CC2c3snnc3CC12 | 194.259 | 48.632 | 1.4029 | 4 | 0 | 23 | 42.85 |
C=CCC1CNC(=O)S(=O)(=O)NN1 | C=CCC1CNC(=O)S(=O)(=O)NN1 | true | CCCC1CCC(C)C(C)(C)CC1 | O=C1NCCNNS1(=O)=O | 205.239 | 47.1919 | -0.9217 | 4 | 3 | 24 | 87.3 |
CN1C(=S)N(CC2CC12C)OC=O | CN1C(=S)N(OC=O)CC2CC21C | false | CCCC1CC2CC2(C)C(C)C1C | S=C1NCC2CC2N1 | 200.263 | 50.728 | 0.3853 | 3 | 0 | 25 | 32.78 |
CC1N(O)C=NN2C1=CC(Cl)=C2N | CC1c2cc(Cl)c(N)n2N=CN1O | false | CC1CC2C(C)C(C)CCC2C1C | C1=Nn2cccc2CN1 | 200.629 | 49.7849 | 1.2809 | 5 | 2 | 22 | 66.78 |
CC(NC(N)=S)C1COCC2OC12 | CC(NC(N)=S)C1COCC2OC21 | false | CC(C)CC(C)C1CCCC2CC21 | C1CC2OC2CO1 | 202.279 | 52.3531 | -0.3781 | 3 | 2 | 27 | 59.81 |
CC1C2CNCC12C1=CSC(=N)N1 | CC1C2CNCC12c1csc(=N)[nH]1 | false | CC1CCC(C23CCCC2C3C)C1 | N=c1[nH]c(C23CNCC2C3)cs1 | 195.291 | 51.7261 | 0.66257 | 3 | 3 | 26 | 51.67 |
CC1=CC#CC(N)C2=CC(C1)=CS2 | CC1=CC#CC(N)c2cc(cs2)C1 | false | CC1CCCC(C)C2CCC(C1)C2 | C1#CCc2cc(cs2)CC=C1 | 189.283 | 56.4844 | 2.2537 | 2 | 1 | 24 | 26.02 |
NN1SC(=O)C2=C1CC1CN1C=N2 | Nn1sc(=O)c2c1CC1CN1C=N2 | false | CC1CC(C)C2CC3CC3CCC12 | O=c1s[nH]c2c1N=CN1CC1C2 | 196.235 | 51.0794 | -0.4763 | 6 | 1 | 21 | 63.39 |
CCCS(=O)(=O)ON=CC1CC1C | CCCS(=O)(=O)ON=CC1CC1C | true | CCCC(C)(C)CCCC1CC1C | C1CC1 | 205.279 | 50.9258 | 1.3846 | 4 | 0 | 28 | 55.73 |
CC1=C(Cl)C(=O)C2=C(OC=N2)N1N | Cc1c(Cl)c(=O)c2ncoc2n1N | false | CC1C(C)C(C)C2CCCC2C1C | O=c1cc[nH]c2ocnc12 | 199.597 | 48.1664 | 0.66512 | 5 | 1 | 19 | 74.05 |
CC(O)C1C(C)N(N=C)C(=S)N1C | C=NN1C(=S)N(C)C(C(C)O)C1C | false | CCC1C(C)C(C)C(C(C)C)C1C | S=C1NCCN1 | 201.295 | 56.6798 | 0.2722 | 3 | 1 | 28 | 39.07 |
CC(C#C)C(=C)C1=C(C)NSC1=N | C#CC(C)C(=C)c1c(C)[nH]sc1=N | false | CCC(C)C(C)C1C(C)CCC1C | N=c1cc[nH]s1 | 192.287 | 56.2924 | 2.14659 | 2 | 2 | 25 | 39.64 |
CN=NC=C(NN(C)C)S(C)(=O)=O | CN=NC=C(NN(C)C)S(C)(=O)=O | true | CCCCC(CC(C)C)C(C)(C)C | 206.271 | 50.5295 | -0.0219 | 6 | 1 | 27 | 74.13 | |
OCCC#CC1C(CS1(=O)=O)C=O | O=CC1CS(=O)(=O)C1C#CCCO | false | CCCCCC1C(CC)CC1(C)C | O=S1(=O)CCC1 | 202.231 | 46.6076 | -1.0157 | 4 | 1 | 23 | 71.44 |
NS(=O)(=O)CC=CC1C2COCC12 | NS(=O)(=O)CC=CC1C2COCC12 | true | CC(C)(C)CCCC1C2CCCC21 | C1OCC2CC12 | 203.263 | 48.4032 | -0.2765 | 3 | 1 | 26 | 69.39 |
CC=CC1=NN=C(CCCC#N)S1 | CC=Cc1nnc(CCCC#N)s1 | false | CCCCCC1CCC(CCC)C1 | c1nncs1 | 193.275 | 53.168 | 2.41748 | 4 | 0 | 24 | 49.57 |
CC1N2N=CCC12C(=C)NC(N)=S | C=C(NC(N)=S)C12CC=NN1C2C | false | CC(C)CC(C)C12CCCC1C2C | C1=NN2CC2C1 | 196.279 | 56.2021 | 0.1657 | 3 | 2 | 25 | 53.42 |
CCC1=CC(COC1)N(C)C(N)=S | CCC1=CC(N(C)C(N)=S)COC1 | false | CCC1CCCC(C(C)C(C)C)C1 | C1=CCOCC1 | 200.307 | 57.5294 | 0.897 | 2 | 1 | 29 | 38.49 |
OC12CC3=NSN=C3C1C2CC#N | N#CCC1C2c3nsnc3CC12O | false | CCCC1C2C3CCCC3CC12C | C1c2nsnc2C2CC12 | 193.231 | 45.0238 | 0.45238 | 5 | 1 | 20 | 69.8 |
N#CC12OCC1OCC1=C2SC=C1 | N#CC12OCC1OCc1ccsc12 | false | CCC12CCC1CCC1CCCC12 | c1cc2c(s1)C1OCC1OC2 | 193.227 | 46.139 | 1.39598 | 4 | 0 | 20 | 42.25 |
CC(C)(O)C1=CC(=CS1)C(C)(C)O | CC(C)(O)c1csc(C(C)(C)O)c1 | false | CC(C)(C)C1CCC(C(C)(C)C)C1 | c1ccsc1 | 200.303 | 54.8086 | 2.2029 | 3 | 2 | 29 | 40.46 |
N=CNC1=CC2CC(O1)S(=O)(=O)O2 | N=CNC1=CC2CC(O1)S(=O)(=O)O2 | true | CCCC1CC2CC(C1)C(C)(C)C2 | O=S1(=O)OC2C=COC1C2 | 204.207 | 43.2852 | -0.50053 | 5 | 2 | 21 | 88.48 |
CCON1C(C#C)C(=C)N(O)C1=S | C#CC1C(=C)N(O)C(=S)N1OCC | false | CCCC1C(C)C(C)C(C)C1CC | C=C1CNC(=S)N1 | 198.247 | 51.4495 | 0.7451 | 3 | 1 | 23 | 35.94 |
C#CCC1=CCCC1C1=CC=NS1 | C#CCC1=CCCC1c1ccns1 | false | CCCC1CCCC1C1CCCC1 | C1=CC(c2ccns2)CC1 | 189.283 | 55.622 | 2.9702 | 2 | 0 | 24 | 12.89 |
CNC(=S)N(C=O)C=CCC=NO | CNC(=S)N(C=O)C=CCC=NO | true | CCCCCCC(CC)C(C)CC | 201.251 | 53.5962 | 0.3129 | 4 | 2 | 24 | 64.93 | |
CC1(C)CN(N=C)C1C1=NC=NS1 | C=NN1CC(C)(C)C1c1ncns1 | false | CCC1CC(C)(C)C1C1CCCC1 | c1nsc(C2CCN2)n1 | 196.279 | 52.686 | 1.5366 | 5 | 0 | 25 | 41.38 |
CC1(CN)NCC2=C1SC(O)=C2Cl | CC1(CN)NCc2c1sc(O)c2Cl | false | CCC1(C)CCC2C(C)C(C)CC21 | c1cc2c(s1)CNC2 | 218.709 | 54.2399 | 1.3842 | 4 | 3 | 24 | 58.28 |
CON=C1CS(=O)(=O)C(C)=CCO1 | CON=C1CS(=O)(=O)C(C)=CCO1 | true | CCCC1CCCC(C)C(C)(C)C1 | N=C1CS(=O)(=O)C=CCO1 | 205.235 | 47.9398 | 0.2951 | 5 | 0 | 24 | 64.96 |
NC1CN(CC2=CC=C(N)S2)N=C1 | Nc1ccc(CN2CC(N)C=N2)s1 | false | CC1CCC(CC2CCC(C)C2)C1 | C1=NN(Cc2cccs2)CC1 | 196.279 | 55.6088 | 0.459 | 5 | 2 | 25 | 67.64 |
CC1CC2=C(C1)C1=C(C=CS1)N2C | CC1Cc2c(n(C)c3ccsc23)C1 | false | CC1CC2C(C)C3CCCC3C2C1 | c1cc2[nH]c3c(c2s1)CCC3 | 191.299 | 57.368 | 2.9745 | 2 | 0 | 26 | 4.93 |
C=CC12CC3CNC1C2S(=O)(=O)O3 | C=CC12CC3CNC1C2S(=O)(=O)O3 | true | CCC12CC3CCC1C2C(C)(C)C3 | O=S1(=O)OC2CNC3C(C2)C31 | 201.247 | 46.6185 | -0.3685 | 4 | 1 | 24 | 55.4 |
CC1(CCN1C1=CC(Cl)=CN1)C#N | CC1(C#N)CCN1c1cc(Cl)c[nH]1 | false | CCC1(C)CCC1C1CCC(C)C1 | c1c[nH]c(N2CCC2)c1 | 195.653 | 51.7837 | 2.16048 | 2 | 1 | 23 | 42.82 |
CC(C=CCCO)C1=C(O)SC=N1 | CC(C=CCCO)c1ncsc1O | false | CCCCCC(C)C1CCCC1C | c1cscn1 | 199.275 | 53.0366 | 1.8908 | 4 | 2 | 26 | 53.35 |
CC1=CN=C2NNCC2=C(Cl)C1=N | Cc1cnc2c(c(Cl)c1=N)CNN2 | false | CC1CCC2CCCC2C(C)C1C | N=c1ccnc2c(c1)CNN2 | 196.641 | 50.3011 | 0.95299 | 4 | 3 | 22 | 60.8 |
OCC(=C)C1NC2=CN=CC(Cl)=C12 | C=C(CO)C1Nc2cncc(Cl)c21 | false | CCC(C)C1CC2CCCC(C)C21 | c1cc2c(cn1)NC2 | 196.637 | 51.8365 | 1.7501 | 3 | 2 | 22 | 45.15 |
OCC1NC(=S)NC=NC11CCC1 | OCC1NC(=S)NC=NC12CCC2 | false | CCC1CC(C)CCCC12CCC2 | S=C1NC=NC2(CCC2)CN1 | 199.279 | 54.8172 | -0.224 | 3 | 3 | 26 | 56.65 |
CN1CC(NC1=S)C1OC1CCO | CN1CC(C2OC2CCO)NC1=S | false | CCCC1CC1C1CC(C)C(C)C1 | S=C1NCC(C2CO2)N1 | 202.279 | 52.5155 | -0.6753 | 3 | 2 | 27 | 48.03 |
COC(C)=CS(=O)(=O)NOCCN | COC(C)=CS(=O)(=O)NOCCN | true | CCCCCC(C)(C)CC(C)CC | 210.255 | 47.8279 | -0.6962 | 5 | 2 | 27 | 90.65 | |
CC1CC2=C(N1)SC=C2CC1CN1 | CC1Cc2c(CC3CN3)csc2N1 | false | CC1CC2CCC(CC3CC3)C2C1 | c1sc2c(c1CC1CN1)CCN2 | 194.303 | 56.6024 | 1.6189 | 3 | 2 | 27 | 33.97 |
CC(CNC1=NSC=C1)=CC(O)=O | CC(=CC(=O)O)CNc1ccsn1 | false | CC(C)CC(C)CCC1CCCC1 | c1cnsc1 | 198.247 | 51.9965 | 1.5859 | 4 | 2 | 23 | 62.22 |
CC1=NOCC2(CS(=O)(=O)N2N)C1 | CC1=NOCC2(C1)CS(=O)(=O)N2N | false | CC1CCCC2(C1)CC(C)(C)C2C | O=S1(=O)CC2(CC=NOC2)N1 | 205.239 | 46.2222 | -0.9595 | 5 | 1 | 24 | 84.99 |
CC1CS(=O)(=O)CC2=C1NOC2=O | CC1CS(=O)(=O)Cc2c1[nH]oc2=O | false | CC1CC(C)(C)CC2C(C)CCC12 | O=c1o[nH]c2c1CS(=O)(=O)CC2 | 203.219 | 45.2345 | -0.0002 | 4 | 1 | 22 | 80.14 |
O=S1(=O)CC=CC2CCC2CCN1 | O=S1(=O)CC=CC2CCC2CCN1 | true | CC1(C)CCCC2CCC2CCC1 | O=S1(=O)CC=CC2CCC2CCN1 | 201.291 | 51.7605 | 0.8919 | 2 | 1 | 28 | 46.17 |
CN1CCS(=O)(=O)C2(CC2)OC1=N | CN1CCS(=O)(=O)C2(CC2)OC1=N | true | CC1CCC(C)(C)C2(CC2)CC1C | N=C1NCCS(=O)(=O)C2(CC2)O1 | 204.251 | 47.1935 | -0.21193 | 4 | 1 | 25 | 70.46 |
CC1=CN(N(C1)C=O)S(=O)(=O)NO | CC1=CN(S(=O)(=O)NO)N(C=O)C1 | false | CCC1CC(C)CC1C(C)(C)CC | C1=CNNC1 | 207.211 | 42.208 | -1.1972 | 4 | 2 | 22 | 89.95 |
CC(=O)C1(C)CC1C1=C(Cl)C=NS1 | CC(=O)C1(C)CC1c1sncc1Cl | false | CC1CCCC1C1CC1(C)C(C)C | c1cc(C2CC2)sn1 | 215.705 | 53.27 | 2.8791 | 3 | 0 | 23 | 29.96 |
ClC1=CN(N=C)C(=O)C2=C1N=CS2 | C=Nn1cc(Cl)c2ncsc2c1=O | false | CCC1CC(C)C2CCCC2C1C | O=c1[nH]ccc2ncsc12 | 213.649 | 53.837 | 1.5751 | 5 | 0 | 17 | 47.25 |
O=S1(=O)NOC(CC11CNC1)C#C | C#CC1CC2(CNC2)S(=O)(=O)NO1 | false | CCC1CCC(C)(C)C2(CCC2)C1 | O=S1(=O)NOCCC12CNC2 | 202.235 | 45.9792 | -1.4151 | 4 | 2 | 23 | 67.43 |
CC1C2N(N)C(=S)N(N)C(=C)C12C | C=C1N(N)C(=S)N(N)C2C(C)C12C | false | CC1C(C)C(C)C2(C)C(C)C2C1C | C=C1NC(=S)NC2CC12 | 198.295 | 54.8498 | 0.1746 | 3 | 2 | 27 | 58.52 |
CCC1C2CN3CC3C(O2)S1(=O)=O | CCC1C2CN3CC3C(O2)S1(=O)=O | true | CCC1C2CC3CC3C(C2)C1(C)C | O=S1(=O)CC2CN3CC3C1O2 | 203.263 | 47.0208 | -0.3975 | 4 | 0 | 26 | 46.38 |
CC1=CSC(=O)N1CC=CC(N)=N | Cc1csc(=O)n1CC=CC(=N)N | false | CC(C)CCCC1C(C)CCC1C | O=c1[nH]ccs1 | 197.263 | 54.3701 | 0.71039 | 4 | 2 | 24 | 71.87 |
CC1(CNS(=O)(=O)O1)C1(CN1)C=C | C=CC1(C2(C)CNS(=O)(=O)O2)CN1 | false | CCC1(C2(C)CCC(C)(C)C2)CC1 | O=S1(=O)NCC(C2CN2)O1 | 204.251 | 47.3432 | -0.8623 | 4 | 2 | 25 | 77.34 |
CC1C(N)CCCC2=NSC(=O)N12 | CC1C(N)CCCc2nsc(=O)n21 | false | CC1CCCC2CCC(C)C2C1C | O=c1snc2n1CCCCC2 | 199.279 | 51.9984 | 0.5294 | 5 | 1 | 26 | 60.91 |
O=C1ON=CC=CC1C1=CN=CS1 | O=C1ON=CC=CC1c1cncs1 | false | CC1CCCCCC1C1CCCC1 | O=C1ON=CC=CC1c1cncs1 | 194.215 | 48.579 | 1.3255 | 5 | 0 | 19 | 51.55 |
OCCCC1C2NC1C1=C2SC=N1 | OCCCC1C2NC1c1scnc12 | false | CCCCC1C2CC1C1CCCC12 | c1nc2c(s1)C1CC2N1 | 196.275 | 50.5415 | 1.2308 | 4 | 2 | 25 | 45.15 |
CC(N)CC1=NN=C2N1SC=C2Cl | CC(N)Cc1nnc2c(Cl)csn12 | false | CC(C)CC1CCC2C(C)CCC12 | c1cc2nncn2s1 | 216.697 | 53.2274 | 1.3339 | 5 | 1 | 22 | 56.21 |
O=S1(=O)NOCC11CC=CC2NC12 | O=S1(=O)NOCC12CC=CC1NC12 | false | CC1(C)CCCC12CCCC1CC12 | O=S1(=O)NOCC12CC=CC1NC12 | 202.235 | 45.2072 | -1.1099 | 4 | 2 | 23 | 77.34 |
OC(=O)CCC12CC1CCS2(=O)=O | O=C(O)CCC12CC1CCS2(=O)=O | false | CC(C)CCC12CC1CCC2(C)C | O=S1(=O)CCC2CC21 | 204.247 | 46.1116 | 0.4284 | 3 | 1 | 25 | 71.44 |
CC#CC1=CSN=C1C1CC(N)C1 | CC#Cc1csnc1C1CC(N)C1 | false | CCCC1CCCC1C1CC(C)C1 | c1cc(C2CCC2)ns1 | 192.287 | 54.6164 | 1.7192 | 3 | 1 | 25 | 38.91 |
CNC(=S)NC1(CC=C)CNN=C1 | C=CCC1(NC(=S)NC)C=NNC1 | false | CCCC1(CC(C)CC)CCCC1 | C1=NNCC1 | 198.295 | 58.8331 | -0.0158 | 3 | 3 | 27 | 48.45 |
ON=C1CNNC2=C(SC=C2)C1=C | C=C1C(=NO)CNNc2ccsc21 | false | CCC1CCCC2CCCC2C1C | C=C1C(=N)CNNc2ccsc21 | 195.247 | 54.1999 | 1.5216 | 5 | 3 | 22 | 56.65 |
CC1=CC(COC=C)NS(=O)(=O)C1 | C=COCC1C=C(C)CS(=O)(=O)N1 | false | CCCCC1CC(C)CC(C)(C)C1 | O=S1(=O)CC=CCN1 | 203.263 | 50.6165 | 0.3944 | 3 | 1 | 26 | 55.4 |
CC1=CC(O)=C(S1)C1=CC=CC1O | Cc1cc(O)c(C2=CC=CC2O)s1 | false | CC1CC(C)C(C2CCCC2C)C1 | C1=CCC(c2cccs2)=C1 | 194.255 | 53.8446 | 2.07622 | 3 | 2 | 23 | 40.46 |
CC(NN1C(C)=CC(Cl)=C1N)C=O | Cc1cc(Cl)c(N)n1NC(C)C=O | false | CCC(C)CC1C(C)CC(C)C1C | c1cc[nH]c1 | 201.657 | 53.4781 | 1.16302 | 4 | 2 | 25 | 60.05 |
CC12CS(=O)(=O)C3(C)NCC(N1)C23 | CC12CS(=O)(=O)C3(C)NCC(N1)C23 | true | CC12CC3CCC(C)(C31)C(C)(C)C2 | O=S1(=O)CC2NC3CNC1C32 | 202.279 | 49.0132 | -0.9191 | 4 | 2 | 27 | 58.2 |
COC1=C(C#C)N(N=C)C(C)=C1Cl | C#Cc1c(OC)c(Cl)c(C)n1N=C | false | CCC1C(C)C(C)C(CC)C1CC | c1cc[nH]c1 | 196.637 | 53.613 | 1.90352 | 3 | 0 | 22 | 26.52 |
NC1=CONC2=C1SC1=C2C=CO1 | NC1=CONc2c1sc1occc21 | false | CC1CCCC2C1CC1CCCC12 | C1=Cc2sc3occc3c2NO1 | 194.215 | 50.9631 | 2.1085 | 5 | 2 | 19 | 60.42 |
NCC12CC(C1)OCC1=C2C=NS1 | NCC12CC(C1)OCc1sncc12 | false | CCC12CC(CCC3CCCC31)C2 | c1nsc2c1C1CC(C1)OC2 | 196.275 | 50.6574 | 1.0322 | 4 | 1 | 25 | 48.14 |
CC=C1OS(=O)(=O)C2CC1(N2)C#N | CC=C1OS(=O)(=O)C2CC1(C#N)N2 | false | CCC1CC(C)(C)C2CC1(CC)C2 | C=C1OS(=O)(=O)C2CC1N2 | 200.219 | 43.6465 | -0.16802 | 5 | 1 | 21 | 79.19 |
CC#CC1=CCC(C)CS(=O)(=O)N1 | CC#CC1=CCC(C)CS(=O)(=O)N1 | true | CCCC1CCC(C)CC(C)(C)C1 | O=S1(=O)CCCC=CN1 | 199.275 | 52.2365 | 0.8528 | 2 | 1 | 26 | 46.17 |
CC1CCOC2(CC2)C1S(N)(=O)=O | CC1CCOC2(CC2)C1S(N)(=O)=O | true | CC1CCCC2(CC2)C1C(C)(C)C | C1CCC2(CC2)OC1 | 205.279 | 48.5932 | 0.2325 | 3 | 1 | 28 | 69.39 |
OCCCC1OS(=O)(=O)NCC=C1 | O=S1(=O)NCC=CC(CCCO)O1 | false | CCCCC1CCCCC(C)(C)C1 | O=S1(=O)NCC=CCO1 | 207.251 | 47.2553 | -0.4517 | 4 | 2 | 26 | 75.63 |
CC(=C)S(=O)(=O)OC=CC(=O)C#C | C#CC(=O)C=COS(=O)(=O)C(=C)C | false | CCC(C)CCCC(C)(C)C(C)C | 200.215 | 47.7988 | 0.5824 | 4 | 0 | 21 | 60.44 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.