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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1(C)CN2C(=N)SN=C2C=C1 | CNC1(C)C=Cc2nsc(=N)n2C1 | false | CCC1(C)CCC2CCC(C)C2C1 | N=c1snc2n1CCC=C2 | 196.279 | 52.4574 | 0.42897 | 5 | 2 | 25 | 53.7 |
CC1C=C(C)CCC2=C1C(C)=CS2 | CC1=CC(C)c2c(C)csc2CC1 | false | CC1CCC2CCC(C)C2C(C)C1 | C1=CCc2ccsc2CC1 | 192.327 | 59.549 | 4.05252 | 1 | 0 | 29 | 0 |
CC1=CC2(C)OC1C1=C2SN=C1C | CC1=CC2(C)OC1c1c(C)nsc12 | false | CC1CC2(C)CC1C1C(C)CCC12 | C1=CC2OC1c1cnsc12 | 193.271 | 51.786 | 2.69792 | 3 | 0 | 24 | 22.12 |
OC1C2C(CC2C#C)C=CS1(=O)=O | C#CC1CC2C=CS(=O)(=O)C(O)C12 | false | CCC1CC2CCC(C)(C)C(C)C12 | O=S1(=O)C=CC2CCC2C1 | 198.243 | 47.9866 | 0.1324 | 3 | 1 | 23 | 54.37 |
O=S1(=O)NCC2=C1OCC(=C2)C#N | N#CC1=CC2=C(OC1)S(=O)(=O)NC2 | false | CCC1CCC2C(CCC2(C)C)C1 | O=S1(=O)NCC2=C1OCC=C2 | 198.203 | 43.5965 | -0.38882 | 4 | 1 | 19 | 79.19 |
CCN1C2=C(C=C(C)S2)C=NC1=O | CCn1c(=O)ncc2cc(C)sc21 | false | CCC1C(C)CCC2CC(C)CC21 | O=c1ncc2ccsc2[nH]1 | 194.259 | 54.291 | 1.78632 | 4 | 0 | 23 | 34.89 |
COC1CC(=O)NS(=O)(=O)C(C)=C1 | COC1C=C(C)S(=O)(=O)NC(=O)C1 | false | CCC1CC(C)CC(C)(C)C(C)C1 | O=C1CCC=CS(=O)(=O)N1 | 205.235 | 46.2335 | -0.2451 | 4 | 1 | 24 | 72.47 |
OC1C(C=C)S(=O)(=O)C(O)C11CN1 | C=CC1C(O)C2(CN2)C(O)S1(=O)=O | false | CCC1C(C)C2(CC2)C(C)C1(C)C | O=S1(=O)CCC2(CN2)C1 | 205.235 | 45.6521 | -2.0093 | 5 | 3 | 24 | 96.54 |
CCS(=O)(=O)C1OC1CC(=C)CO | C=C(CO)CC1OC1S(=O)(=O)CC | false | CCC(C)CC1CC1C(C)(C)CC | C1CO1 | 206.263 | 48.9646 | 0.0846 | 4 | 1 | 27 | 66.9 |
CCC(C#N)=C1OCS(=O)(=O)C1=C | C=C1C(=C(C#N)CC)OCS1(=O)=O | false | CCC(CC)C1CCC(C)(C)C1C | C=C1OCS(=O)(=O)C1=C | 199.231 | 46.9418 | 1.09028 | 4 | 0 | 22 | 67.16 |
CS(=O)(=O)C12CC=NNC1C=NN2 | CS(=O)(=O)C12CC=NNC1C=NN2 | true | CC(C)(C)C12CCCCC1CCC2 | C1=NNC2C=NNC2C1 | 202.239 | 49.2352 | -1.336 | 6 | 2 | 23 | 82.92 |
C=CCC=NNS(=O)(=O)NCC#N | C=CCC=NNS(=O)(=O)NCC#N | true | CCCCCCC(C)(C)CCCC | 202.239 | 48.9772 | -0.50412 | 4 | 2 | 23 | 94.35 | |
ClC1=CNC(N=O)=C1C1=CON=C1 | O=Nc1[nH]cc(Cl)c1-c1cnoc1 | false | CCC1CCC(C)C1C1CCCC1 | c1cc(-c2cnoc2)c[nH]1 | 197.581 | 46.7547 | 2.721 | 4 | 1 | 17 | 71.25 |
O=S1(=O)CC23CCC4NC24COC13 | O=S1(=O)CC23CCC4NC42COC31 | false | CC1(C)CC23CCC4CC42CCC13 | O=S1(=O)CC23CCC4NC42COC31 | 201.247 | 44.8485 | -0.7381 | 4 | 1 | 24 | 65.31 |
N=C1NC=CC23COS(=O)(=O)N2C13 | N=C1NC=CC23COS(=O)(=O)N2C13 | true | CC1CCCC23CCC(C)(C)C2C13 | N=C1NC=CC23COS(=O)(=O)N2C13 | 201.207 | 43.2322 | -1.22143 | 4 | 2 | 20 | 82.26 |
CC(C)=C(NS(C)(=O)=O)C(=C)CO | C=C(CO)C(NS(C)(=O)=O)=C(C)C | false | CCC(C)C(CC(C)(C)C)C(C)C | 205.279 | 52.5793 | 0.378 | 3 | 2 | 28 | 66.4 | |
O=S1(=O)NNC2C(NCC3CC3)C12 | O=S1(=O)NNC2C(NCC3CC3)C21 | false | CC1(C)CCC2C(CCC3CC3)C21 | O=S1(=O)NNC2C(NCC3CC3)C21 | 203.267 | 47.2819 | -1.457 | 4 | 3 | 26 | 70.23 |
NC1=C(CO)N2C(SN=C2C=O)=C1 | Nc1cc2snc(C=O)n2c1CO | false | CCC1CCC2CC(C)C(CC)C12 | c1cc2sncn2c1 | 197.219 | 48.7917 | 0.2828 | 6 | 2 | 20 | 80.62 |
O=C1SNC(=C1)N=CN1C=CN=C1 | O=c1cc(N=Cn2ccnc2)[nH]s1 | false | CC1CCC(CCC2CCCC2)C1 | O=c1cc(N=Cn2ccnc2)[nH]s1 | 194.219 | 50.7167 | 0.841 | 5 | 1 | 19 | 63.04 |
NC1CC2=C(Cl)C=C(C=C12)[N+]([O-])=O | NC1Cc2c(Cl)cc([N+](=O)[O-])cc21 | false | CC(C)C1CC(C)C2CC(C)C2C1 | c1ccc2c(c1)CC2 | 198.609 | 48.7388 | 1.8041 | 3 | 1 | 20 | 69.16 |
C=CCC=C1CN(CC=O)C(=S)N1 | C=CCC=C1CN(CC=O)C(=S)N1 | true | CCCCC1CC(C)C(CCC)C1 | C=C1CNC(=S)N1 | 196.275 | 56.2677 | 0.8354 | 2 | 1 | 25 | 32.34 |
O=S1(=O)C2CC=CC3NCC2OC13 | O=S1(=O)C2CC=CC3NCC2OC31 | false | CC1(C)C2CCCC3CCC2CC31 | O=S1(=O)C2CC=CC3NCC2OC31 | 201.247 | 46.9165 | -0.5736 | 4 | 1 | 24 | 55.4 |
CCC1=NSC2=C1OCC=C2CN | CCc1nsc2c1OCC=C2CN | false | CCC1CCC2C(CC)CCCC12 | C1=Cc2sncc2OC1 | 196.275 | 54.0184 | 1.44 | 4 | 1 | 25 | 48.14 |
CN=CNC1=C(SN=N1)C#CC=O | CN=CNc1nnsc1C#CC=O | false | CCCCC1CCCC1CCCC | c1csnn1 | 194.219 | 50.8897 | 0.1585 | 5 | 1 | 19 | 67.24 |
NS(=O)(=O)C12NC3COC1CNC23 | NS(=O)(=O)C12NC3COC1CNC32 | false | CC(C)(C)C12CC3CCC1CCC32 | C1OC2CNC3C1NC23 | 205.239 | 44.2926 | -2.6864 | 5 | 3 | 24 | 93.45 |
OCC1C(C#N)C1C1=NOC=C1Cl | N#CC1C(CO)C1c1nocc1Cl | false | CCC1C(CC)C1C1CCCC1C | c1cc(C2CC2)no1 | 198.609 | 43.9328 | 1.17348 | 4 | 1 | 20 | 70.05 |
CC(N)C1=C(C)N2CCNC2=C1Cl | Cc1c(C(C)N)c(Cl)c2n1CCN2 | false | CC(C)C1C(C)C2CCCC2C1C | c1cc2n(c1)CCN2 | 199.685 | 55.2711 | 1.89512 | 3 | 2 | 27 | 42.98 |
NN1CC2C3C=CCC3N2NC1=S | NN1CC2C3C=CCC3N2NC1=S | true | CC1CC2C3CCCC3C2CC1C | S=C1NCC2C3C=CCC3N2N1 | 196.279 | 53.2891 | -0.4059 | 3 | 2 | 25 | 44.53 |
CCC#CCN=C(C)NC(=S)NN | CCC#CCN=C(C)NC(=S)NN | true | CCCCCCC(C)CC(C)CC | 198.295 | 59.0998 | 0.156 | 3 | 3 | 27 | 62.44 | |
CC(NC(N)=S)C=COCCC#C | C#CCCOC=CC(C)NC(N)=S | false | CCCCCCCC(C)CC(C)C | 198.291 | 57.9251 | 0.7617 | 2 | 2 | 27 | 47.28 | |
CC(C)CC1=C(O)N2SC=NC2=N1 | CC(C)Cc1nc2ncsn2c1O | false | CC(C)CC1CC2CCCC2C1C | c1cn2scnc2n1 | 197.263 | 51.0708 | 1.6949 | 5 | 1 | 24 | 50.42 |
NN=C1NC2=C(SC(N)=C2)C2OC12 | NN=C1Nc2cc(N)sc2C2OC12 | false | CCC1CC2CC(C)CC2C2CC12 | N=C1Nc2ccsc2C2OC12 | 196.235 | 51.5905 | 0.4679 | 5 | 3 | 21 | 88.96 |
CCCOCC1=C(Cl)C(=CS1)C#C | C#Cc1csc(COCCC)c1Cl | false | CCCCCC1CCC(CC)C1C | c1ccsc1 | 214.717 | 57.211 | 3.3094 | 2 | 0 | 24 | 9.23 |
O=C(C#C)C1NNC(=S)NC1C#N | C#CC(=O)C1NNC(=S)NC1C#N | false | CCC(C)C1CCC(C)CC1CC | S=C1NCCNN1 | 194.219 | 49.0341 | -1.56822 | 4 | 3 | 19 | 76.95 |
CCC12CN3CC(NC1)C3S2(=O)=O | CCC12CNC3CN(C1)C3S2(=O)=O | false | CCC12CCC3CC(C1)C3C2(C)C | O=S1(=O)C2CNC3CN(C2)C31 | 202.279 | 49.0935 | -0.8229 | 4 | 1 | 27 | 49.41 |
CCC12NC1C(C=C2)S(=O)(=O)CO | CCC12C=CC(S(=O)(=O)CO)C1N2 | false | CCC(C)(C)C1CCC2(CC)CC12 | C1=CC2NC2C1 | 203.263 | 48.8793 | -0.59 | 4 | 2 | 26 | 76.31 |
CCS(=O)(=O)NC(=C)C(C=O)=CC | C=C(NS(=O)(=O)CC)C(C=O)=CC | false | CCC(CC)C(C)CC(C)(C)CC | 203.263 | 51.5575 | 0.5846 | 3 | 1 | 26 | 63.24 | |
CNC1=C(NC=O)SC=C1C#CC | CC#Cc1csc(NC=O)c1NC | false | CCCC1CCC(CCC)C1CC | c1ccsc1 | 194.259 | 56.1044 | 1.7295 | 3 | 2 | 23 | 41.13 |
O=CC1=CC=CC=CC2=C1SC=N2 | O=CC1=CC=CC=Cc2ncsc21 | false | CCC1CCCCCC2CCCC12 | C1=CC=Cc2scnc2C=C1 | 189.239 | 54.329 | 2.3084 | 3 | 0 | 20 | 29.96 |
CC(C)(C)NCC1=C(O)C(N)=NS1 | CC(C)(C)NCc1snc(N)c1O | false | CC1CCC(CCC(C)(C)C)C1C | c1cnsc1 | 201.295 | 54.7839 | 1.319 | 5 | 3 | 28 | 71.17 |
OC1C=CNS(=O)(=O)NN=C1C=O | O=CC1=NNS(=O)(=O)NC=CC1O | false | CCC1CCC(C)(C)CCCC1C | O=S1(=O)NC=CCC=NN1 | 205.195 | 43.837 | -2.1465 | 5 | 3 | 20 | 107.86 |
NC(=S)NNC1C(C#N)C1C1CO1 | N#CC1C(NNC(N)=S)C1C1CO1 | false | CCC1C(CCC(C)C)C1C1CC1 | C1CC1C1CO1 | 198.251 | 49.1778 | -1.13882 | 4 | 3 | 23 | 86.4 |
CCN(CCC=C)CC1=CSN=N1 | C=CCCN(CC)Cc1csnn1 | false | CCCCC(CC)CC1CCCC1 | c1csnn1 | 197.307 | 55.674 | 1.9361 | 4 | 0 | 28 | 29.02 |
O=S1(=O)OC2CC3C(CC#N)C3C12 | N#CCC1C2CC3OS(=O)(=O)C3C12 | false | CCCC1C2CC3CC(C)(C)C3C12 | O=S1(=O)OC2CC3CC3C21 | 199.231 | 42.8978 | 0.26318 | 4 | 0 | 22 | 67.16 |
CC1CCON=C(CO1)NC(N)=S | CC1CCON=C(NC(N)=S)CO1 | false | CC(C)CC1CCCCC(C)CC1 | C1=NOCCCOC1 | 203.267 | 53.3391 | -0.0415 | 4 | 2 | 26 | 68.87 |
O=CC1=C2SC3=C(ON=N3)N2C=C1 | O=Cc1ccn2c1sc1nnoc12 | false | CCC1CCC2C3CCCC3CC12 | c1cc2sc3nnoc3n2c1 | 193.187 | 46.0235 | 1.3495 | 6 | 0 | 16 | 60.4 |
CN(C=O)C=NC1=CN(C)C(=N)S1 | CN(C=O)C=Nc1cn(C)c(=N)s1 | false | CCC(C)CCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 198.251 | 51.1237 | 0.31407 | 5 | 1 | 23 | 61.45 |
CCC(C)NN1N=C(CC)SC1=O | CCc1nn(NC(C)CC)c(=O)s1 | false | CCC(C)CC1CC(CC)CC1C | O=c1[nH]ncs1 | 201.295 | 54.8657 | 1.2092 | 5 | 1 | 28 | 46.92 |
CC(C)=CC1=NSC(=N1)C(=O)C#C | C#CC(=O)c1nc(C=C(C)C)ns1 | false | CCC(C)C1CCC(CC(C)C)C1 | c1ncsn1 | 192.243 | 52.3975 | 1.7772 | 4 | 0 | 21 | 42.85 |
COC1=NC=C(S1)C(=O)OC(C)C | COc1ncc(C(=O)OC(C)C)s1 | false | CCC1CCC(C(C)CC(C)C)C1 | c1cscn1 | 201.247 | 49.2175 | 1.7169 | 5 | 0 | 24 | 48.42 |
CC1NC2C(N)C1CC1=CSN=C21 | CC1NC2c3nscc3CC1C2N | false | CC1CC2C(C)C1CC1CCCC12 | c1snc2c1CC1CNC2C1 | 195.291 | 52.6221 | 0.6755 | 4 | 2 | 26 | 50.94 |
O=S1(=O)CNCC2OC3CC3C2C1 | O=S1(=O)CNCC2OC3CC3C2C1 | true | CC1(C)CCCC2CC3CC3C2C1 | O=S1(=O)CNCC2OC3CC3C2C1 | 203.263 | 46.9145 | -0.6346 | 4 | 1 | 26 | 55.4 |
CC(O)C(O)C1=CN(C=C1)C(N)=S | CC(O)C(O)c1ccn(C(N)=S)c1 | false | CC(C)C1CCC(C(C)C(C)C)C1 | c1cc[nH]c1 | 200.263 | 53.256 | -0.006 | 4 | 3 | 25 | 71.41 |
C=C(NC(=S)NN1CC1C#N)C#N | C=C(C#N)NC(=S)NN1CC1C#N | false | CCC(C)CC(C)CC1CC1CC | C1CN1 | 193.235 | 49.7294 | -0.38944 | 4 | 2 | 20 | 74.65 |
ONC(=O)S(=O)(=O)C1CC1CC=C | C=CCC1CC1S(=O)(=O)C(=O)NO | false | CCCC1CC1C(C)(C)C(C)CC | C1CC1 | 205.235 | 45.947 | 0.4646 | 4 | 2 | 24 | 83.47 |
N=C1NNC=C2C1C1CN1S2(=O)=O | N=C1NNC=C2C1C1CN1S2(=O)=O | true | CC1CCCC2C1C1CC1C2(C)C | N=C1NNC=C2C1C1CN1S2(=O)=O | 200.223 | 44.9849 | -1.44333 | 4 | 3 | 21 | 85.06 |
OC1CC11CN(OS(=O)(=O)N1)C=N | N=CN1CC2(CC2O)NS(=O)(=O)O1 | false | CCC1CC(C)(C)CC2(C1)CC2C | O=S1(=O)NC2(CC2)CNO1 | 207.211 | 41.985 | -1.82153 | 5 | 3 | 22 | 102.72 |
CCN=C1NN=C(S1)N(C)CC=C | C=CCN(C)c1n[nH]c(=NCC)s1 | false | CCCC1CCC(C(C)CCC)C1 | N=c1[nH]ncs1 | 198.295 | 56.0357 | 1.014 | 4 | 1 | 27 | 44.28 |
O=C(NC1=CC=CS1)N1C=CC=C1 | O=C(Nc1cccs1)n1cccc1 | false | CC(CC1CCCC1)C1CCCC1 | O=C(Nc1cccs1)n1cccc1 | 192.243 | 53.1677 | 2.6298 | 3 | 1 | 21 | 34.03 |
OC1CC2CCN2C1C1=NN=CS1 | OC1CC2CCN2C1c1nncs1 | false | CC1CC2CCC2C1C1CCCC1 | c1nnc(C2CCC3CCN32)s1 | 197.263 | 48.3848 | 0.4181 | 5 | 1 | 24 | 49.25 |
CC1=C(CCNC(N)=N)SC(=O)O1 | Cc1oc(=O)sc1CCNC(=N)N | false | CC(C)CCCC1CC(C)CC1C | O=c1occs1 | 201.251 | 51.2128 | 0.03529 | 4 | 3 | 24 | 92.11 |
CN(N=C(C)CO)C(=S)NC(C)=C | C=C(C)NC(=S)N(C)N=C(C)CO | false | CCC(C)CC(C)C(C)CC(C)C | 201.295 | 58.5055 | 0.6945 | 3 | 2 | 28 | 47.86 | |
CNC(CNCC1=CN=CS1)=NC | CN=C(CNCc1cncs1)NC | false | CCC(CC)CCCC1CCCC1 | c1cscn1 | 198.295 | 56.2394 | 0.4804 | 4 | 2 | 27 | 49.31 |
CN1C2CCC(C)(CC2)ONC1=S | CN1C(=S)NOC2(C)CCC1CC2 | false | CC1CCC2(C)CCC(CC2)C1C | S=C1NOC2CCC(CC2)N1 | 200.307 | 55.2427 | 1.4392 | 2 | 1 | 29 | 24.5 |
NN1CC2=CCC(O)C2ONC1=S | NN1CC2=CCC(O)C2ONC1=S | true | CC1CCC2C(C)CCC2CC1C | S=C1NCC2=CCCC2ON1 | 201.251 | 50.2069 | -0.9586 | 4 | 3 | 24 | 70.75 |
CS(=O)(=O)C12C3NC3CC1OC2=O | CS(=O)(=O)C12C(=O)OC1CC1NC12 | false | CC1CC2CC3CC3C12C(C)(C)C | O=C1OC2CC3NC3C12 | 203.219 | 42.7835 | -1.5607 | 5 | 1 | 22 | 82.38 |
CC(CN)CC(N)C1=CC(N)=CS1 | CC(CN)CC(N)c1cc(N)cs1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1ccsc1 | 199.323 | 58.4952 | 1.315 | 4 | 3 | 30 | 78.06 |
CCCC=C1COCS(=O)(=O)C=C1 | CCCC=C1C=CS(=O)(=O)COC1 | false | CCCCC1CCCC(C)(C)CC1 | C=C1C=CS(=O)(=O)COC1 | 202.275 | 51.8698 | 1.6291 | 3 | 0 | 27 | 43.37 |
CC1CC(OS(=O)(=O)C1C#C)C#N | C#CC1C(C)CC(C#N)OS1(=O)=O | false | CCC1CC(C)C(CC)C(C)(C)C1 | O=S1(=O)CCCCO1 | 199.231 | 45.8078 | 0.26658 | 4 | 0 | 22 | 67.16 |
CCN1CC2NC(CC2N)S1(=O)=O | CCN1CC2NC(CC2N)S1(=O)=O | true | CCC1CC2CC(CC2C)C1(C)C | O=S1(=O)NCC2CCC1N2 | 205.283 | 49.4709 | -1.333 | 4 | 2 | 28 | 75.43 |
C=COCC1CS(=O)(=O)C=C1C=O | C=COCC1CS(=O)(=O)C=C1C=O | true | CCCCC1CC(C)(C)CC1CC | O=S1(=O)C=CCC1 | 202.231 | 47.5728 | 0.2739 | 4 | 0 | 23 | 60.44 |
NS(=O)(=O)C1OCCCC=C1C=O | NS(=O)(=O)C1OCCCC=C1C=O | true | CCC1CCCCCC1C(C)(C)C | C1=CCOCCC1 | 205.235 | 46.2282 | -0.4633 | 4 | 1 | 24 | 86.46 |
CC1CC2CNNS(=O)(=O)C2C1=C | C=C1C(C)CC2CNNS(=O)(=O)C12 | false | CC1CC2CCCC(C)(C)C2C1C | C=C1CCC2CNNS(=O)(=O)C12 | 202.279 | 50.2572 | 0.0048 | 3 | 2 | 27 | 58.2 |
CCOC(=O)CCN1N=CSC1=O | CCOC(=O)CCn1ncsc1=O | false | CCCC(C)CCC1CCCC1C | O=c1[nH]ncs1 | 202.235 | 47.624 | 0.258 | 6 | 0 | 23 | 61.19 |
CN(C)C(=S)N1C=CC2OC2C=N1 | CN(C)C(=S)N1C=CC2OC2C=N1 | true | CC(C)C(C)C1CCC2CC2CC1 | C1=CC2OC2C=NN1 | 197.263 | 54.417 | 0.4154 | 3 | 0 | 24 | 31.37 |
NNC(=N)C1=CC(Cl)=C(Cl)C(Cl)=C1 | N=C(NN)c1cc(Cl)c(Cl)c(Cl)c1 | false | CCC(C)C1CC(C)C(C)C(C)C1 | c1ccccc1 | 238.505 | 55.6238 | 2.43547 | 2 | 3 | 19 | 61.9 |
CC=CNC(=S)NN=C1C=CC=C1 | CC=CNC(=S)NN=C1C=CC=C1 | true | CCCCC(C)CCC1CCCC1 | N=C1C=CC=C1 | 193.275 | 59.3984 | 1.4661 | 2 | 2 | 24 | 36.42 |
CC1CNC1C1=COC2=NSN=C12 | CC1CNC1c1coc2nsnc12 | false | CC1CCC1C1CCC2CCCC21 | c1oc2nsnc2c1C1CCN1 | 195.247 | 49.5887 | 1.5647 | 5 | 1 | 22 | 50.95 |
CC1CNCC2C1N1C=C(Cl)C=C21 | CC1CNCC2c3cc(Cl)cn3C12 | false | CC1CC2C3CCCC(C)C3C2C1 | c1cc2n(c1)C1CCNCC21 | 196.681 | 53.2537 | 2.0191 | 2 | 1 | 26 | 16.96 |
CNC(=S)NC1=NCC2NCC=C12 | CNC(=S)NC1=NCC2NCC=C12 | true | CCC(C)CC1CCC2CCCC21 | C1=NCC2NCC=C12 | 196.279 | 56.9691 | -0.6094 | 3 | 3 | 25 | 48.45 |
CC(OC=O)S(=O)(=O)CC1CC1C | CC1CC1CS(=O)(=O)C(C)OC=O | false | CCCC(C)C(C)(C)CC1CC1C | C1CC1 | 206.263 | 47.6688 | 0.5762 | 4 | 0 | 27 | 60.44 |
C=CN1C=CCN(NCC#C)C1=S | C#CCNN1CC=CN(C=C)C1=S | false | CCCCC1CCCC(CC)C1C | S=C1NC=CCN1 | 193.275 | 57.3157 | 0.6839 | 2 | 1 | 24 | 18.51 |
CC1NN=CN2C(CS2(=O)=O)C1=O | CC1NN=CN2C(CS2(=O)=O)C1=O | true | CC1CCCC2C(CC2(C)C)C1C | O=C1CNN=CN2C1CS2(=O)=O | 203.223 | 45.5105 | -1.4955 | 5 | 1 | 22 | 78.84 |
CN1CC2CCC(C)(C)S(=O)(=O)C12 | CN1CC2CCC(C)(C)S(=O)(=O)C21 | false | CC1CC2CCC(C)(C)C(C)(C)C12 | O=S1(=O)CCCC2CNC21 | 203.307 | 52.1408 | 0.8613 | 3 | 0 | 30 | 37.38 |
CC1OCC2(N=CN3CC23)S1(=O)=O | CC1OCC2(N=CN3CC32)S1(=O)=O | false | CC1CCC2(CCC3CC32)C1(C)C | O=S1(=O)COCC12N=CN1CC12 | 202.235 | 46.0508 | -0.8002 | 5 | 0 | 23 | 58.74 |
O=COC1(CCC2=C1C=NS2)C#N | N#CC1(OC=O)CCc2sncc21 | false | CCCC1(CC)CCC2CCCC21 | c1nsc2c1CCC2 | 194.215 | 44.875 | 0.98118 | 5 | 0 | 19 | 62.98 |
NC(=O)ON=CNS(=O)(=O)CC#C | C#CCS(=O)(=O)NC=NOC(N)=O | false | CCCC(C)(C)CCCCC(C)C | 205.195 | 44.9159 | -1.4224 | 5 | 2 | 20 | 110.85 | |
NN=C1C2CC3=C(SC=N3)C1CN2 | NN=C1C2Cc3ncsc3C1CN2 | false | CCC1C2CCC1C1CCCC1C2 | N=C1C2Cc3ncsc3C1CN2 | 194.263 | 51.9721 | 0.0693 | 5 | 2 | 23 | 63.3 |
CC(C=C)C1=NSC(=N1)C1CC1N | C=CC(C)c1nsc(C2CC2N)n1 | false | CCC(C)C1CCC(C2CC2C)C1 | c1nsc(C2CC2)n1 | 195.291 | 53.8544 | 1.6422 | 4 | 1 | 26 | 51.8 |
NCC1=CSC2=C1C=C1CCON21 | NCc1csc2c1cc1n2OCC1 | false | CCC1CCC2C3CCCC3CC12 | c1cc2cc3n(c2s1)OCC3 | 194.259 | 52.8574 | 1.1462 | 4 | 1 | 23 | 40.18 |
CC(O)C(=O)N=C1SC=C(C)N1O | Cc1csc(=NC(=O)C(C)O)n1O | false | CC(C)C(C)CC1CCC(C)C1C | N=c1[nH]ccs1 | 202.235 | 46.4813 | -0.09658 | 5 | 2 | 23 | 74.82 |
CCON1CCC2(CC2)N(N)C1=S | CCON1CCC2(CC2)N(N)C1=S | true | CCCC1CCC2(CC2)C(C)C1C | S=C1NCCC2(CC2)N1 | 201.295 | 53.5384 | 0.6368 | 3 | 1 | 28 | 41.73 |
CC1=CS(=O)(=O)CN=C1C=CNO | CC1=CS(=O)(=O)CN=C1C=CNO | true | CCCCC1CCC(C)(C)CC1C | O=S1(=O)C=CC=NC1 | 202.235 | 49.041 | 0.2096 | 5 | 2 | 23 | 78.76 |
ON1C(=C)C2=NNCC=CN2C1=S | C=c1c2n(c(=S)n1O)C=CCNN=2 | false | CC1C(C)C2CCCCCC2C1C | C=c1[nH]c(=S)n2c1=NNCC=C2 | 196.235 | 50.0762 | -0.72481 | 6 | 2 | 21 | 54.48 |
CC1C(NC=O)C(O)C2=C1SC=N2 | CC1c2scnc2C(O)C1NC=O | false | CCCC1C(C)C2CCCC2C1C | c1nc2c(s1)CCC2 | 198.247 | 48.4765 | 0.4082 | 4 | 2 | 23 | 62.22 |
O=S1(=O)OC=NN2CC2C11CNC1 | O=S1(=O)OC=NN2CC2C12CNC2 | false | CC1(C)CCCC2CC2C12CCC2 | O=S1(=O)OC=NN2CC2C12CNC2 | 203.223 | 44.5915 | -1.6841 | 6 | 1 | 22 | 70.77 |
C1CC2=C(SN=C12)C1ON=CC=C1 | C1=CC(c2snc3c2CC3)ON=C1 | false | C1CCC(C2CCC3CCC32)CC1 | C1=CC(c2snc3c2CC3)ON=C1 | 192.243 | 50.98 | 1.855 | 4 | 0 | 21 | 34.48 |
CC1OC2=C(SC(O)=C2)C=CC1O | CC1Oc2cc(O)sc2C=CC1O | false | CC1CC2CCC(C)C(C)CC2C1 | C1=Cc2sccc2OCC1 | 198.243 | 51.1146 | 1.6087 | 4 | 2 | 23 | 49.69 |
OC12CC(NC3=C1SC=C3)S2(=O)=O | O=S1(=O)C2CC1(O)c1sccc1N2 | false | CC1(C)C2CC3CCCC3C1(C)C2 | O=S1(=O)C2CC1c1sccc1N2 | 217.271 | 49.1633 | 0.4633 | 5 | 2 | 20 | 66.4 |
O=C1C=NNC(=S)N2C=CC3CC123 | O=C1C=NNC(=S)N2C=CC3CC132 | false | CC1CCCC(C)C23CC2CCC13 | O=C1C=NNC(=S)N2C=CC3CC132 | 193.231 | 51.0497 | 0.0174 | 3 | 1 | 20 | 44.7 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.