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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1CC1C1=CNSC1=O | NC1CC1c1c[nH]sc1=O | false | CC1CCCC1C1CC1C | O=c1s[nH]cc1C1CC1 | 156.21 | 40.2731 | 0.251 | 3 | 2 | 18 | 58.88 |
CCN1CC(N)CS1(=O)=O | CCN1CC(N)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 164.23 | 39.0092 | -1.021 | 3 | 1 | 22 | 63.4 |
CC1(C)CN=C2C=CSN12 | CC1(C)CN=C2C=CSN21 | false | CC1(C)CCC2CCCC21 | C1=CC2=NCCN2S1 | 154.238 | 44.951 | 1.6546 | 3 | 0 | 20 | 15.6 |
COC1=CC(O)=C(S1)C=C | C=Cc1sc(OC)cc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.206 | 42.6268 | 2.1053 | 3 | 1 | 18 | 29.46 |
CC(CO)C1=CNC(=O)S1 | CC(CO)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.4405 | 0.5322 | 3 | 2 | 19 | 53.09 |
CC1NC2=CSN=C2C1=C | C=C1c2nscc2NC1C | false | CC1CC2CCCC2C1C | C=C1CNc2csnc21 | 152.222 | 44.2327 | 1.9703 | 3 | 1 | 18 | 24.92 |
CC1=CCC(NC(N)=S)=N1 | CC1=CCC(NC(N)=S)=N1 | true | CC(C)CC1CCC(C)C1 | C1=CN=CC1 | 155.226 | 45.7301 | 0.5256 | 2 | 2 | 19 | 50.41 |
OC1=CC2=C(OC(=C)C2)S1 | C=C1Cc2cc(O)sc2O1 | false | CC1CC2CC(C)CC2C1 | C=C1Cc2ccsc2O1 | 154.19 | 39.4558 | 1.9023 | 3 | 1 | 16 | 29.46 |
CC1=C(N)CS(=O)(=O)C1=O | CC1=C(N)CS(=O)(=O)C1=O | true | CC1CC(C)(C)C(C)C1C | O=C1C=CCS1(=O)=O | 161.182 | 35.6812 | -0.8259 | 4 | 1 | 17 | 77.23 |
CC1=NSC(C2CC2)=C1C | Cc1nsc(C2CC2)c1C | false | CC1CCC(C2CC2)C1C | c1cc(C2CC2)sn1 | 153.25 | 43.563 | 2.63734 | 2 | 0 | 21 | 12.89 |
CCC(=O)C(=N)NC(N)=S | CCC(=O)C(=N)NC(N)=S | true | CCC(C)C(C)CC(C)C | 159.214 | 42.9458 | -0.22403 | 3 | 3 | 19 | 78.97 | |
CC1=C(Cl)C2=C(NCC2)S1 | Cc1sc2c(c1Cl)CCN2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)NCC2 | 173.668 | 46.2597 | 2.67792 | 2 | 1 | 18 | 12.03 |
CCC1=NCCS(=O)(=O)N1 | CCC1=NCCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCN=CN1 | 162.214 | 39.5155 | -0.2721 | 3 | 1 | 20 | 58.53 |
CC(CN)OC1=NSN=C1 | CC(CN)Oc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 159.214 | 39.0534 | 0.2641 | 5 | 1 | 19 | 61.03 |
CN=C1SN(O)C(=N1)C#C | C#Cc1nc(=NC)sn1O | false | CCC1CC(C)C(CC)C1 | N=c1nc[nH]s1 | 155.182 | 36.7105 | -0.3063 | 5 | 1 | 15 | 50.41 |
C1C=NNC1C1=NSC=C1 | C1=NNC(c2ccsn2)C1 | false | C1CCC(C2CCCC2)C1 | C1=NNC(c2ccsn2)C1 | 153.21 | 41.0997 | 1.1633 | 4 | 1 | 17 | 37.28 |
CNC(=S)N(N)C(=O)C#C | C#CC(=O)N(N)C(=S)NC | false | CCC(C)C(C)C(C)CC | 157.198 | 41.5241 | -1.1738 | 3 | 2 | 17 | 58.36 | |
CCC1=CSC2=C1COC2 | CCc1csc2c1COC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)COC2 | 154.234 | 42.19 | 2.3407 | 2 | 0 | 20 | 9.23 |
COCCCC1=CN=CS1 | COCCCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.238 | 42.311 | 1.7221 | 3 | 0 | 21 | 22.12 |
CCC1(CCS1(=O)=O)C=O | CCC1(C=O)CCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 162.21 | 37.4898 | 0.1526 | 3 | 0 | 20 | 51.21 |
CCNC(=S)NC1(C)CC1 | CCNC(=S)NC1(C)CC1 | true | CCCC(C)CC1(C)CC1 | C1CC1 | 158.27 | 47.0494 | 1.0229 | 1 | 2 | 24 | 24.06 |
NCC1C(O)C2=NSC=C12 | NCC1c2csnc2C1O | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 156.21 | 38.8692 | 0.2324 | 4 | 2 | 18 | 59.14 |
NCC1NC1C1=CSN=C1 | NCC1NC1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1C1CN1 | 155.226 | 40.8331 | 0.1147 | 4 | 2 | 19 | 60.85 |
CC1C(N)C1CNC(N)=S | CC1C(N)C1CNC(N)=S | true | CC(C)CCC1C(C)C1C | C1CC1 | 159.258 | 45.4175 | -0.5872 | 2 | 3 | 23 | 64.07 |
COCC1=CC=CC(Cl)=C1 | COCc1cccc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccccc1 | 156.612 | 42.165 | 2.4864 | 1 | 0 | 19 | 9.23 |
NCC(=C)C1=CSC(=O)N1 | C=C(CN)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 156.21 | 43.0281 | 0.4083 | 3 | 2 | 18 | 58.88 |
CC(N)C(=C)C1=NSN=C1 | C=C(c1cnsn1)C(C)N | false | CC(C)C(C)C1CCCC1 | c1cnsn1 | 155.226 | 42.5924 | 0.8985 | 4 | 1 | 19 | 51.8 |
C1NC2=C(OC=C1)SC=N2 | C1=COc2scnc2NC1 | false | C1CCC2CCCC2CC1 | C1=COc2scnc2NC1 | 154.194 | 40.3717 | 1.4611 | 4 | 1 | 16 | 34.15 |
CC1N=C(CS1(=O)=O)NO | CC1N=C(NO)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=NC1 | 164.186 | 35.606 | -0.8619 | 5 | 2 | 18 | 78.76 |
ClC1=CC=NC2=C1OCC2 | Clc1ccnc2c1OCC2 | false | CC1CCCC2CCCC12 | c1cnc2c(c1)OCC2 | 155.584 | 38.446 | 1.6699 | 2 | 0 | 16 | 22.12 |
ClC1=C(C=C)C(=N)OC=C1 | C=Cc1c(Cl)ccoc1=N | false | CCC1C(C)CCCC1C | N=c1cccco1 | 155.584 | 39.6637 | 2.05547 | 2 | 1 | 16 | 36.99 |
CN(C)C1=CSN(O)C1=N | CN(C)c1csn(O)c1=N | false | CC(C)C1CCC(C)C1C | N=c1ccs[nH]1 | 159.214 | 39.6752 | 0.33237 | 5 | 2 | 19 | 52.25 |
CC1C(C#N)C2=NSN=C12 | CC1c2nsnc2C1C#N | false | CCC1C(C)C2CCCC12 | C1Cc2nsnc21 | 151.194 | 36.678 | 1.26238 | 4 | 0 | 15 | 49.57 |
ClC1=CN=CC2=C1SC=N2 | Clc1cncc2ncsc12 | false | CC1CCCC2CCCC12 | c1cc2scnc2cn1 | 170.624 | 42.425 | 2.3447 | 3 | 0 | 13 | 25.78 |
NC(=S)N1C=NCC1C#N | N#CC1CN=CN1C(N)=S | false | CCC1CCCC1C(C)C | C1=NCCN1 | 154.198 | 41.3844 | -0.53392 | 3 | 1 | 16 | 65.41 |
CC1=C2N(N)C=NC2=CS1 | Cc1scc2ncn(N)c12 | false | CC1CCC2CCC(C)C12 | c1nc2cscc2[nH]1 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
NC1CC(CO)NS1(=O)=O | NC1CC(CO)NS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 166.202 | 35.5217 | -2.0448 | 4 | 3 | 20 | 92.42 |
OC1C(=C)CC2=NSN=C12 | C=C1Cc2nsnc2C1O | false | CC1CC2CCCC2C1C | C=C1Cc2nsnc2C1 | 154.194 | 37.7128 | 0.6838 | 4 | 1 | 16 | 46.01 |
CC1C(C)S(=O)(=O)C1C=C | C=CC1C(C)C(C)S1(=O)=O | false | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCC1 | 160.238 | 41.5308 | 0.994 | 2 | 0 | 22 | 34.14 |
COC(C#C)S(=O)(=O)CO | C#CC(OC)S(=O)(=O)CO | false | CCC(CC)C(C)(C)CC | 164.182 | 35.6356 | -1.0433 | 4 | 1 | 18 | 63.6 | |
CN(CC#C)S(=O)(=O)NO | C#CCN(C)S(=O)(=O)NO | false | CCCC(C)C(C)(C)CC | 164.186 | 35.305 | -1.225 | 3 | 2 | 18 | 69.64 | |
CN(C)C(=S)NC=CCN | CN(C)C(=S)NC=CCN | true | CCCCCC(C)C(C)C | 159.258 | 47.6151 | -0.1051 | 2 | 2 | 23 | 41.29 | |
CCN1N=NC2=CSC=C12 | CCn1nnc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2[nH]nnc12 | 153.21 | 41.079 | 1.5127 | 4 | 0 | 17 | 30.71 |
CC1CN(C(N)=S)C(=C)O1 | C=C1OC(C)CN1C(N)=S | false | CC1CC(C)C(C(C)C)C1 | C=C1NCCO1 | 158.226 | 43.1784 | 0.4219 | 2 | 1 | 20 | 38.49 |
CN=C1SNC(C)=C1CN | CN=c1s[nH]c(C)c1CN | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 157.242 | 42.7851 | 0.37382 | 3 | 2 | 21 | 54.17 |
O=COCCS(=O)(=O)C#C | C#CS(=O)(=O)CCOC=O | false | CCCCCC(C)(C)CC | 162.166 | 34.6358 | -0.8351 | 4 | 0 | 16 | 60.44 | |
CC1=C(N)C2=CSC=C2N1 | Cc1[nH]c2cscc2c1N | false | CC1CC2CCCC2C1C | c1cc2cscc2[nH]1 | 152.222 | 45.3251 | 2.12002 | 2 | 2 | 18 | 41.81 |
OCC1=CNC(CO)=C1Cl | OCc1c[nH]c(CO)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 161.588 | 37.6483 | 0.6527 | 2 | 3 | 18 | 56.25 |
NS(=O)(=O)CN1CC(=O)C1 | NS(=O)(=O)CN1CC(=O)C1 | true | CC1CC(CC(C)(C)C)C1 | O=C1CNC1 | 164.186 | 34.5542 | -1.8829 | 4 | 1 | 18 | 80.47 |
NC(=O)C(=C)C1=NC=NS1 | C=C(C(N)=O)c1ncns1 | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 155.182 | 38.1374 | 0.0366 | 4 | 1 | 15 | 68.87 |
ClC1=CC=CC2=C1CC2=O | O=C1Cc2c(Cl)cccc21 | false | CC1CC2C(C)CCCC12 | O=C1Cc2ccccc21 | 152.58 | 39.4865 | 2.0788 | 1 | 0 | 15 | 17.07 |
C=C1OC=NC2=C1N=NS2 | C=C1OC=Nc2snnc21 | false | CC1CCCC2CCCC12 | C=C1OC=Nc2snnc21 | 153.166 | 38.18 | 1.1988 | 5 | 0 | 13 | 47.37 |
CN(CC=C)C1=CN=CS1 | C=CCN(C)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.238 | 45.581 | 1.7653 | 3 | 0 | 20 | 16.13 |
COCC1=C(N)C(C)=NS1 | COCc1snc(C)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 158.226 | 41.9764 | 1.18012 | 4 | 1 | 20 | 48.14 |
CC1CCN(N1C)C(N)=S | CC1CCN(C(N)=S)N1C | false | CC(C)C1CCC(C)C1C | C1CNNC1 | 159.258 | 45.3334 | 0.171 | 2 | 1 | 23 | 32.5 |
CC1=CN(CC=O)SC1=O | Cc1cn(CC=O)sc1=O | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]s1 | 157.194 | 39.38 | 0.41712 | 4 | 0 | 17 | 39.07 |
NCC1=C(CC#C)SC=N1 | C#CCc1scnc1CN | false | CCCC1CCCC1CC | c1cscn1 | 152.222 | 42.5424 | 0.7775 | 3 | 1 | 18 | 38.91 |
COS(=O)(=O)C1C(C)N1C | COS(=O)(=O)C1C(C)N1C | true | CCC(C)(C)C1C(C)C1C | C1CN1 | 165.214 | 36.9418 | -0.3774 | 4 | 0 | 21 | 46.38 |
OCCN1CC2=CSC=C12 | OCCN1Cc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CN2 | 155.222 | 42.4548 | 1.0604 | 3 | 1 | 19 | 23.47 |
CNC1=CS(=O)(=O)C2NC12 | CNC1=CS(=O)(=O)C2NC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2NC21 | 160.198 | 36.7742 | -1.2265 | 4 | 2 | 18 | 68.11 |
CS(=O)(=O)OC1CCC1N | CS(=O)(=O)OC1CCC1N | true | CC1CCC1CC(C)(C)C | C1CCC1 | 165.214 | 36.9262 | -0.5477 | 4 | 1 | 21 | 69.39 |
CC1=C(Cl)C(=O)N=CN1N | Cc1c(Cl)c(=O)ncn1N | false | CC1CCC(C)C(C)C1C | O=c1cc[nH]cn1 | 159.576 | 38.3944 | -0.08108 | 4 | 1 | 16 | 60.91 |
O=S(=O)(C#N)C1=COC=C1 | N#CS(=O)(=O)c1ccoc1 | false | CCC(C)(C)C1CCCC1 | c1ccoc1 | 157.15 | 31.5068 | 0.53438 | 4 | 0 | 13 | 71.07 |
O=C1CCC2CS(=O)(=O)C12 | O=C1CCC2CS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | O=C1CCC2CS(=O)(=O)C12 | 160.194 | 35.3058 | -0.2375 | 3 | 0 | 18 | 51.21 |
CNCC1=NSN(C)C1=O | CNCc1nsn(C)c1=O | false | CCCC1CCC(C)C1C | O=c1cns[nH]1 | 159.214 | 40.1187 | -0.4388 | 5 | 1 | 19 | 46.92 |
CN(C)C1=NS(=O)(=O)C=N1 | CN(C)C1=NS(=O)(=O)C=N1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=NC=N1 | 161.186 | 38.5338 | -0.7243 | 4 | 0 | 17 | 62.1 |
CCC(C)=CC1=CSC=C1 | CCC(C)=Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 152.262 | 48.261 | 3.5614 | 1 | 0 | 22 | 0 |
CC=NNCC1=CC=NS1 | CC=NNCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.226 | 43.1197 | 1.2384 | 4 | 1 | 19 | 37.28 |
CC1ON=C2SN(N)C=C12 | CC1ON=C2SN(N)C=C21 | false | CC1CC2CCC(C)C2C1 | C1=C2CON=C2SN1 | 157.198 | 39.6824 | 0.44 | 5 | 1 | 17 | 50.85 |
CC1=CC(=O)C2=CSN=C12 | CC1=CC(=O)c2csnc21 | false | CC1CC(C)C2CCCC12 | O=C1C=Cc2nscc21 | 151.19 | 40.0955 | 1.7427 | 3 | 0 | 15 | 29.96 |
CC12CC(C1N)S(=O)(=O)N2 | CC12CC(C1N)S(=O)(=O)N2 | true | CC1C2CC1(C)CC2(C)C | O=S1(=O)NC2CC1C2 | 162.214 | 36.8409 | -1.2223 | 3 | 2 | 20 | 72.19 |
C=C1C2CN2C2=CSN=C12 | C=C1c2nscc2N2CC12 | false | CC1C2CCCC2C2CC12 | C=C1c2nscc2N2CC12 | 150.206 | 42.282 | 1.3585 | 3 | 0 | 16 | 15.9 |
OC1=CNC(C2CC2)=C1Cl | Oc1c[nH]c(C2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1c[nH]c(C2CC2)c1 | 157.6 | 39.4425 | 2.2511 | 1 | 2 | 18 | 36.02 |
CON1SC2=NC=NC2=C1 | COn1cc2ncnc-2s1 | false | CCC1CC2CCCC2C1 | c1nc2c[nH]sc-2n1 | 155.182 | 37.025 | 0.5028 | 5 | 0 | 15 | 39.94 |
O=S(=O)(CC#C)NCC#N | C#CCS(=O)(=O)NCC#N | false | CCCCC(C)(C)CCC | 158.182 | 36.2355 | -0.93742 | 3 | 1 | 16 | 69.96 | |
NCC1=C(SC(O)=C1)C=C | C=Cc1sc(O)cc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 155.222 | 43.9662 | 1.5554 | 3 | 2 | 19 | 46.25 |
C=C1C2CC2OCS1(=O)=O | C=C1C2CC2OCS1(=O)=O | true | CC1C2CC2CCC1(C)C | C=C1C2CC2OCS1(=O)=O | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
CC1C2OC(=C)C1S2(=O)=O | C=C1OC2C(C)C1S2(=O)=O | false | CC1CC2C(C)C1C2(C)C | C=C1OC2CC1S2(=O)=O | 160.194 | 35.8848 | 0.2895 | 3 | 0 | 18 | 43.37 |
C1NC2=C(N=NS2)C2OC12 | C1Nc2snnc2C2OC12 | false | C1CC2CCC3CC3C2C1 | C1Nc2snnc2C2OC12 | 155.182 | 36.0127 | 0.4035 | 5 | 1 | 15 | 50.34 |
CC1C=NNC(=S)N2CC12 | CC1C=NNC(=S)N2CC12 | true | CC1CCCC(C)C2CC12 | S=C1NN=CCC2CN12 | 155.226 | 43.8837 | 0.1806 | 2 | 1 | 19 | 27.4 |
CC1=CC2=NSC(C)=C2C1 | CC1=Cc2nsc(C)c2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2nscc2C1 | 151.234 | 44.206 | 2.41092 | 2 | 0 | 19 | 12.89 |
CC1=C2SC=CC2=NN1O | Cc1c2sccc2nn1O | false | CC1CC2CCCC2C1C | c1cc2n[nH]cc2s1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
CC(=C)CC(=C)NC(N)=S | C=C(C)CC(=C)NC(N)=S | false | CC(C)CC(C)CC(C)C | 156.254 | 48.4921 | 1.2995 | 1 | 2 | 22 | 38.05 | |
CCC1CCNC(=S)NO1 | CCC1CCNC(=S)NO1 | true | CCC1CCCC(C)CC1 | S=C1NCCCON1 | 160.242 | 43.5174 | 0.5644 | 2 | 2 | 22 | 33.29 |
N=C1NC(=CS1)C#CC#C | C#CC#Cc1csc(=N)[nH]1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 148.19 | 40.2354 | 0.54037 | 2 | 2 | 14 | 39.64 |
CC1CS(=O)(=O)OCC1O | CC1CS(=O)(=O)OCC1O | true | CC1CCC(C)(C)CC1C | O=S1(=O)CCCCO1 | 166.198 | 34.9096 | -0.6566 | 4 | 1 | 20 | 63.6 |
C=C(CC1=NN=CS1)C#N | C=C(C#N)Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 151.194 | 38.366 | 1.16038 | 4 | 0 | 15 | 49.57 |
COC(CO)S(=O)(=O)C#C | C#CS(=O)(=O)C(CO)OC | false | CCC(CC)C(C)(C)CC | 164.182 | 35.6356 | -1.0433 | 4 | 1 | 18 | 63.6 | |
CCCON=C1NC=CS1 | CCCON=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 158.226 | 40.4757 | 1.3185 | 3 | 1 | 20 | 37.38 |
NC1=C(OC=C)SC(=N)N1 | C=COc1sc(=N)[nH]c1N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 157.198 | 39.7618 | 0.66017 | 4 | 3 | 17 | 74.89 |
ON=CS(=O)(=O)NCC#C | C#CCNS(=O)(=O)C=NO | false | CCCCC(C)(C)CCC | 162.17 | 36.034 | -1.0435 | 4 | 2 | 16 | 78.76 | |
C#CC1OC2=C(O1)C=NS2 | C#CC1Oc2cnsc2O1 | false | CCC1CC2CCCC2C1 | c1nsc2c1OCO2 | 153.162 | 35.991 | 0.8736 | 4 | 0 | 13 | 31.35 |
CC1=CCC2=C1SC(=O)S2 | CC1=CCc2sc(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1sc2c(s1)CC=C2 | 170.258 | 45.821 | 2.1292 | 3 | 0 | 16 | 17.07 |
CC1=C(N=CS1)C(=O)NN | Cc1scnc1C(=O)NN | false | CCC(C)C1CCCC1C | c1cscn1 | 157.198 | 38.5046 | 0.05502 | 4 | 2 | 17 | 68.01 |
NC(=S)NC(CO)C1CC1 | NC(=S)NC(CO)C1CC1 | true | CCC(CC(C)C)C1CC1 | C1CC1 | 160.242 | 43.5189 | -0.4095 | 2 | 3 | 22 | 58.28 |
ClC1=CN=C2N=NOC2=C1 | Clc1cnc2nnoc2c1 | false | CC1CCC2CCCC2C1 | c1cnc2nnoc2c1 | 155.544 | 34.609 | 1.2712 | 4 | 0 | 12 | 51.81 |
NC1=C2SC(O)=CN2C=C1 | Nc1ccn2cc(O)sc12 | false | CC1CC2CCC(C)C2C1 | c1cc2sccn2c1 | 154.194 | 41.3512 | 1.2886 | 4 | 2 | 16 | 50.66 |
S1C=C2C3=CSN=C3C2=N1 | c1snc2c1-c1csnc1-2 | false | C1CC2C(C1)C1CCCC21 | c1snc2c1-c1csnc1-2 | 166.23 | 42.216 | 2.247 | 4 | 0 | 12 | 25.78 |
CC=CCON(C)C(N)=S | CC=CCON(C)C(N)=S | true | CCCCCC(C)C(C)C | 160.242 | 45.3144 | 0.6695 | 2 | 1 | 22 | 38.49 | |
CC1CCC=COS1(=O)=O | CC1CCC=COS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCCC=CO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
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