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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C=C)C1=NC(=O)NS1 | C=CC(C)c1nc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ncs[nH]1 | 156.21 | 41.3467 | 1.1209 | 3 | 1 | 18 | 45.75 |
CN1C=C2NC(=O)SC2=C1 | Cn1cc2[nH]c(=O)sc2c1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2c[nH]cc2s1 | 154.194 | 41.4167 | 0.9281 | 3 | 1 | 16 | 37.79 |
CC=COC1=NSC(C)=N1 | CC=COc1nsc(C)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 156.21 | 40.088 | 1.75892 | 4 | 0 | 18 | 35.01 |
CN(CCC=O)S(C)(=O)=O | CN(CCC=O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.214 | 38.1548 | -0.5332 | 3 | 0 | 21 | 54.45 | |
NCC1=C(CC#C)N=NS1 | C#CCc1nnsc1CN | false | CCCC1CCCC1CC | c1csnn1 | 153.21 | 40.3374 | 0.1725 | 4 | 1 | 17 | 51.8 |
ON1C=NN2C=CC(Cl)=C12 | On1cnn2ccc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2[nH]cnn2c1 | 157.56 | 35.3765 | 1.0265 | 4 | 1 | 14 | 42.46 |
CC1N(OCC1=C)C(N)=S | C=C1CON(C(N)=S)C1C | false | CC(C)C1CCC(C)C1C | C=C1CNOC1 | 158.226 | 43.1784 | 0.4219 | 2 | 1 | 20 | 38.49 |
CN1C(=N)SC2=C1COC2 | Cn1c2c(sc1=N)COC2 | false | CC1CC2CCCC2C1C | N=c1[nH]c2c(s1)COC2 | 156.21 | 37.6377 | 0.59627 | 4 | 1 | 18 | 38.01 |
CC1=NSN=C1C1CC1N | Cc1nsnc1C1CC1N | false | CC1CCCC1C1CC1C | c1nsnc1C1CC1 | 155.226 | 39.9794 | 0.66112 | 4 | 1 | 19 | 51.8 |
NC1=CSC(=N1)C(=O)C#C | C#CC(=O)c1nc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 152.178 | 39.6899 | 0.5412 | 4 | 1 | 14 | 55.98 |
CN1N=CC(CN)S1(=O)=O | CN1N=CC(CN)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=NN1 | 163.202 | 38.0172 | -1.4253 | 4 | 1 | 19 | 75.76 |
C1C=CCN1C1=NSC=C1 | C1=CCN(c2ccsn2)C1 | false | C1CCC(C2CCCC2)C1 | C1=CCN(c2ccsn2)C1 | 152.222 | 43.467 | 1.5193 | 3 | 0 | 18 | 16.13 |
CN1C(=CO)C=NS1(=O)=O | CN1C(=CO)C=NS1(=O)=O | true | CCC1CCC(C)(C)C1C | C=C1C=NS(=O)(=O)N1 | 162.17 | 35.8866 | -0.3532 | 3 | 1 | 16 | 69.97 |
CCC(NC(N)=S)=CCO | CCC(=CCO)NC(N)=S | false | CCCC(CC)CC(C)C | 160.242 | 45.3809 | 0.1058 | 2 | 3 | 22 | 58.28 | |
NC=C1OCC(=C)S1(=O)=O | C=C1COC(=CN)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1COC(=C)S1(=O)=O | 161.182 | 36.2822 | -0.2973 | 4 | 1 | 17 | 69.39 |
CNS(=O)(=O)C1NC1C=O | CNS(=O)(=O)C1NC1C=O | true | CCC1CC1C(C)(C)CC | C1CN1 | 164.186 | 34.7552 | -1.9676 | 4 | 2 | 18 | 85.18 |
NCC1=CCCS(=O)(=O)O1 | NCC1=CCCS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=CO1 | 163.198 | 36.6262 | -0.4209 | 4 | 1 | 19 | 69.39 |
OC1C2OC3=C(SC=N3)C12 | OC1C2Oc3ncsc3C12 | false | CC1C2CC3CCCC3C12 | c1nc2c(s1)C1CC1O2 | 155.178 | 35.2778 | 0.3622 | 4 | 1 | 15 | 42.35 |
CC(C)(N)C1=CSC(=N)N1 | CC(C)(N)c1csc(=N)[nH]1 | false | CC1CCC(C(C)(C)C)C1 | N=c1[nH]ccs1 | 157.242 | 41.7378 | 0.74947 | 3 | 3 | 21 | 65.66 |
NC1=CC2=C(N1)SC(=O)N2 | Nc1cc2[nH]c(=O)sc2[nH]1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2cc[nH]c2s1 | 155.182 | 41.2088 | 0.4999 | 3 | 3 | 15 | 74.67 |
NCC=CC(O)S(N)(=O)=O | NCC=CC(O)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.202 | 37.3084 | -1.8918 | 4 | 3 | 20 | 106.41 | |
CCNC(=S)NC(=N)C#N | CCNC(=S)NC(=N)C#N | true | CCCC(C)CC(C)CC | 156.214 | 42.7501 | -0.02875 | 3 | 3 | 18 | 71.7 | |
OCS(=O)(=O)C=CCC#N | N#CCC=CS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 161.182 | 35.3756 | -0.22162 | 4 | 1 | 17 | 78.16 | |
OCC1=CNC2=C1SN=N2 | OCc1c[nH]c2nnsc12 | false | CCC1CCC2CCCC12 | c1cc2snnc2[nH]1 | 155.182 | 37.6885 | 0.5117 | 4 | 2 | 15 | 61.8 |
CC1=CC(=C)C(O)S1(=O)=O | C=C1C=C(C)S(=O)(=O)C1O | false | CC1CC(C)C(C)(C)C1C | C=C1C=CS(=O)(=O)C1 | 160.194 | 37.8236 | 0.1932 | 3 | 1 | 18 | 54.37 |
CC(CC1=NSN=C1)C=O | CC(C=O)Cc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 156.21 | 38.841 | 0.9156 | 4 | 0 | 18 | 42.85 |
CC(=C)C1=CC(=CS1)C#N | C=C(C)c1cc(C#N)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 149.218 | 43.742 | 2.65288 | 2 | 0 | 17 | 23.79 |
O=S(=O)(CCC1CN1)C#C | C#CS(=O)(=O)CCC1CN1 | false | CCC(C)(C)CCC1CC1 | C1CN1 | 159.21 | 39.0275 | -0.6462 | 3 | 1 | 19 | 56.08 |
C=C1CC2CN2NC(=S)N1 | C=C1CC2CN2NC(=S)N1 | true | CC1CC(C)CC2CC2C1 | C=C1CC2CN2NC(=S)N1 | 155.226 | 43.1204 | -0.0329 | 2 | 2 | 19 | 27.07 |
CN1C=CC(Cl)=C(C)C1=N | Cc1c(Cl)ccn(C)c1=N | false | CC1CCC(C)C(C)C1C | N=c1cccc[nH]1 | 156.616 | 41.0147 | 1.46639 | 2 | 1 | 19 | 28.78 |
OC1=C(OCC=C)SC=N1 | C=CCOc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 157.194 | 39.4708 | 1.4135 | 4 | 1 | 17 | 42.35 |
COC1=CSC2=C1NCC2 | COc1csc2c1NCC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCN2 | 155.222 | 43.0647 | 1.7247 | 3 | 1 | 19 | 21.26 |
CC1=COS(=O)(=O)C2OC12 | CC1=COS(=O)(=O)C2OC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)OC=CC2OC21 | 162.166 | 32.4228 | -0.0249 | 4 | 0 | 16 | 55.9 |
O=S1(=O)NN=CCOC=C1 | O=S1(=O)C=COCC=NN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=COCC=NN1 | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
CC1CCC1(O)S(C)(=O)=O | CC1CCC1(O)S(C)(=O)=O | true | CC1CCC1(C)C(C)(C)C | C1CCC1 | 164.226 | 38.1916 | 0.1495 | 3 | 1 | 22 | 54.37 |
CC(N)C1=NC=C(S1)C=C | C=Cc1cnc(C(C)N)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 154.238 | 44.8074 | 1.8058 | 3 | 1 | 20 | 38.91 |
CN1SC(N)=C(C=C)C1=N | C=Cc1c(N)sn(C)c1=N | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 155.226 | 43.6481 | 0.79127 | 4 | 2 | 19 | 54.8 |
O=S1(=O)NC2(CC2)CC=C1 | O=S1(=O)C=CCC2(CC2)N1 | false | CC1(C)CCCC2(CC2)C1 | O=S1(=O)C=CCC2(CC2)N1 | 159.21 | 37.7775 | 0.3558 | 2 | 1 | 19 | 46.17 |
CC1=C2C(CC2(C)O)=NS1 | Cc1snc2c1C(C)(O)C2 | false | CC1CCC2CC(C)(C)C12 | c1snc2c1CC2 | 155.222 | 40.1258 | 1.21512 | 3 | 1 | 19 | 33.12 |
CC1(CC1)N(N)S(C)(=O)=O | CC1(N(N)S(C)(=O)=O)CC1 | false | CC(C(C)(C)C)C1(C)CC1 | C1CC1 | 164.23 | 38.5092 | -0.3258 | 3 | 1 | 22 | 63.4 |
CC1=C(Cl)C2=C(OCC2)S1 | Cc1sc2c(c1Cl)CCO2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)OCC2 | 174.652 | 43.265 | 2.64482 | 2 | 0 | 17 | 9.23 |
N#CCC1OC2=CSC=C12 | N#CCC1Oc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CO2 | 151.19 | 37.918 | 2.09528 | 3 | 0 | 15 | 33.02 |
CC(=CS(C)(=O)=O)C1CC1 | CC(=CS(C)(=O)=O)C1CC1 | true | CC(CC(C)(C)C)C1CC1 | C1CC1 | 160.238 | 41.3248 | 1.3448 | 2 | 0 | 22 | 34.14 |
CNC1=CSC(NC=O)=N1 | CNc1csc(NC=O)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.198 | 41.3474 | 0.7531 | 4 | 2 | 17 | 54.02 |
O=CC1=C2C(=O)CC2=CS1 | O=Cc1scc2c1C(=O)C2 | false | CCC1CCC2CC(C)C12 | O=C1Cc2cscc21 | 152.174 | 37.741 | 1.2994 | 3 | 0 | 14 | 34.14 |
CCC1=NC(N)=C(S1)C#C | C#Cc1sc(CC)nc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 152.222 | 43.8394 | 1.269 | 3 | 1 | 18 | 38.91 |
CC(C)C1=C(Cl)C(O)=CS1 | CC(C)c1scc(O)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 176.668 | 45.0828 | 3.2305 | 2 | 1 | 19 | 20.23 |
O=S1(=O)NN2CCC2CO1 | O=S1(=O)NN2CCC2CO1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)NN2CCC2CO1 | 164.186 | 33.1185 | -1.1597 | 4 | 1 | 18 | 58.64 |
OC1C(=C)C2NC2S1(=O)=O | C=C1C2NC2S(=O)(=O)C1O | false | CC1C2CC2C(C)(C)C1C | C=C1CS(=O)(=O)C2NC12 | 161.182 | 34.7783 | -1.4127 | 4 | 2 | 17 | 76.31 |
CON1C=C(Cl)C(=N)N1C | COn1cc(Cl)c(=N)n1C | false | CCC1CC(C)C(C)C1C | N=c1cc[nH][nH]1 | 161.592 | 36.7717 | 0.01787 | 4 | 1 | 18 | 42.94 |
CC1=C(O)N=CN1C(N)=S | Cc1c(O)ncn1C(N)=S | false | CC(C)C1CCC(C)C1C | c1c[nH]cn1 | 157.198 | 40.8122 | -0.01118 | 4 | 2 | 17 | 64.07 |
CCN1CCN(C)C(=S)N1 | CCN1CCN(C)C(=S)N1 | true | CCC1CCC(C)C(C)C1 | S=C1NCCNN1 | 159.258 | 45.6107 | 0.0432 | 2 | 1 | 23 | 18.51 |
CC1=C(N)C(Cl)=CN1C=N | Cc1c(N)c(Cl)cn1C=N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.604 | 42.7731 | 1.48729 | 3 | 2 | 18 | 54.8 |
CN(C)C=NC1=NSC=C1 | CN(C)C=Nc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.226 | 43.953 | 1.3645 | 3 | 0 | 19 | 28.49 |
ClC1=CNC(C2CC2)=C1Cl | Clc1c[nH]c(C2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1c[nH]c(C2CC2)c1 | 176.046 | 42.7877 | 3.1989 | 0 | 1 | 17 | 15.79 |
O=CN1C=NC2=NSC=C12 | O=Cn1cnc2nscc21 | false | CCC1CCC2CCCC12 | c1nc2nscc2[nH]1 | 153.166 | 37.5535 | 0.5311 | 5 | 0 | 13 | 47.78 |
C1NN=CC1C1=CC=NS1 | C1=NNCC1c1ccns1 | false | C1CCC(C2CCCC2)C1 | C1=NNCC1c1ccns1 | 153.21 | 41.3497 | 0.8157 | 4 | 1 | 17 | 37.28 |
CCC(CN)C1=CSN=C1 | CCC(CN)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 156.254 | 44.2004 | 1.5954 | 3 | 1 | 22 | 38.91 |
CC1=CC(Cl)=CC=C1CO | Cc1cc(Cl)ccc1CO | false | CCC1CCC(C)CC1C | c1ccccc1 | 156.612 | 42.1118 | 2.14072 | 1 | 1 | 19 | 20.23 |
O=C1CC2C1CCS2(=O)=O | O=C1CC2C1CCS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=C1CC2C1CCS2(=O)=O | 160.194 | 35.3058 | -0.2375 | 3 | 0 | 18 | 51.21 |
CCCC1=CSN=C1NC | CCCc1csnc1NC | false | CCCC1CCCC1CC | c1cnsc1 | 156.254 | 45.6557 | 2.1373 | 3 | 1 | 22 | 24.92 |
OC1=CSC(=O)N1C1CC1 | O=c1scc(O)n1C1CC1 | false | CC1CCC(C)C1C1CC1 | O=c1sccn1C1CC1 | 157.194 | 38.5148 | 0.9503 | 4 | 1 | 17 | 42.23 |
CC=CC1=C(N)C=C(C)S1 | CC=Cc1sc(C)cc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 153.25 | 48.1764 | 2.67182 | 2 | 1 | 21 | 26.02 |
NCC1=CC(Cl)=CC=C1Cl | NCc1cc(Cl)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 176.046 | 44.3534 | 2.4521 | 1 | 1 | 17 | 26.02 |
O=CCC1=CC(=CS1)C#N | N#Cc1csc(CC=O)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.19 | 38.802 | 1.36118 | 3 | 0 | 15 | 40.86 |
O=C1NN=C(S1)C1CCC1 | O=c1[nH]nc(C2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]nc(C2CCC2)s1 | 156.21 | 39.3267 | 1.0989 | 3 | 1 | 18 | 45.75 |
CC(C=C)=CCNC(N)=S | C=CC(C)=CCNC(N)=S | false | CCC(C)CCCC(C)C | 156.254 | 48.7421 | 0.9519 | 1 | 2 | 22 | 38.05 | |
CC1=CC2=C(NC(=N)N2)S1 | Cc1cc2[nH]c(=N)[nH]c2s1 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2ccsc2[nH]1 | 153.21 | 41.1181 | 1.34539 | 2 | 3 | 17 | 55.43 |
CNC(CCN)S(O)(=O)=O | CNC(CCN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 168.218 | 38.0677 | -1.2315 | 4 | 3 | 22 | 92.42 | |
NCC1(CN1C(N)=S)C=C | C=CC1(CN)CN1C(N)=S | false | CCC1(CC)CC1C(C)C | C1CN1 | 157.242 | 45.4738 | -0.5709 | 2 | 2 | 21 | 55.05 |
NC1=CC(CS1(=O)=O)=NO | NC1=CC(=NO)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | N=C1C=CS(=O)(=O)C1 | 162.17 | 35.2787 | -0.9549 | 5 | 2 | 16 | 92.75 |
CC1(CC=C)CS(=O)(=O)N1 | C=CCC1(C)CS(=O)(=O)N1 | false | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
CN1CCC1S(=O)(=O)NN | CN1CCC1S(=O)(=O)NN | true | CCC(C)(C)C1CCC1C | C1CNC1 | 165.218 | 37.2779 | -1.5589 | 4 | 2 | 21 | 75.43 |
CC(C)(C)CC1=CN=CS1 | CC(C)(C)Cc1cncs1 | false | CC(C)(C)CC1CCCC1 | c1cscn1 | 155.266 | 45.273 | 2.7317 | 2 | 0 | 23 | 12.89 |
CC1(COC1)C1=NN=NS1 | CC1(c2nnns2)COC1 | false | CC1(C2CCCC2)CCC1 | C1OCC1c1nnns1 | 157.198 | 35.875 | 0.221 | 5 | 0 | 17 | 47.9 |
CS(=O)(=O)C1CC1CC=O | CS(=O)(=O)C1CC1CC=O | true | CCCC1CC1C(C)(C)C | C1CC1 | 162.21 | 37.4198 | 0.0085 | 3 | 0 | 20 | 51.21 |
O=C1CN2C1C=CNC2=S | O=C1CN2C(=S)NC=CC12 | false | CC1CC2C(C)CCCC12 | O=C1CN2C(=S)NC=CC12 | 154.194 | 40.3747 | -0.3585 | 2 | 1 | 16 | 32.34 |
CNC(=S)N1CCC(C)N1 | CNC(=S)N1CCC(C)N1 | true | CCC(C)C1CCC(C)C1 | C1CNNC1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.3 |
CC(NS(C)(=O)=O)=NC=C | C=CN=C(C)NS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 162.214 | 41.2855 | 0.0975 | 3 | 1 | 20 | 58.53 | |
C#CC1CNC2=C1N=NS2 | C#CC1CNc2snnc21 | false | CCC1CCC2CCCC12 | C1Cc2nnsc2N1 | 151.194 | 39.9727 | 0.6804 | 4 | 1 | 15 | 37.81 |
NC1=C(O)C2=C(CCC2)S1 | Nc1sc2c(c1O)CCC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCC2 | 155.222 | 42.4212 | 1.5246 | 3 | 2 | 19 | 46.25 |
CNC(=S)NNC1CC1C | CNC(=S)NNC1CC1C | true | CCC(C)CCC1CC1C | C1CC1 | 159.258 | 45.4981 | -0.0067 | 2 | 3 | 23 | 36.09 |
CC(=C)C1=C(CN)SC=N1 | C=C(C)c1ncsc1CN | false | CCC1CCCC1C(C)C | c1cscn1 | 154.238 | 44.7134 | 1.6349 | 3 | 1 | 20 | 38.91 |
C=CN1SN=CC1=NC=O | C=Cn1sncc1=NC=O | false | CCCC1CCCC1CC | N=c1cns[nH]1 | 155.182 | 38.118 | 0.1022 | 4 | 0 | 15 | 47.25 |
O=CC1=C2SN=CN2N=C1 | O=Cc1cnn2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncn2n1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
O=C1C2CCC1S(=O)(=O)N2 | O=C1C2CCC1S(=O)(=O)N2 | true | CC1C2CCC1C(C)(C)C2 | O=C1C2CCC1S(=O)(=O)N2 | 161.182 | 33.8725 | -0.9805 | 3 | 1 | 17 | 63.24 |
CC1=CN=C(C)N1C(N)=S | Cc1cnc(C)n1C(N)=S | false | CC(C)C1C(C)CCC1C | c1c[nH]cn1 | 155.226 | 43.8844 | 0.59164 | 3 | 1 | 19 | 43.84 |
CC1(CC1)NS(=O)(=O)C=C | C=CS(=O)(=O)NC1(C)CC1 | false | CCC(C)(C)CC1(C)CC1 | C1CC1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
CN1CC(ONC1=S)C=C | C=CC1CN(C)C(=S)NO1 | false | CCC1CCC(C)C(C)C1 | S=C1NCCON1 | 158.226 | 43.4337 | 0.2925 | 2 | 1 | 20 | 24.5 |
CCCS(=O)(=O)N(C)C=N | CCCS(=O)(=O)N(C)C=N | true | CCCC(C)(C)C(C)CC | 164.23 | 40.6245 | 0.26507 | 3 | 1 | 22 | 61.23 | |
CC=CC1NC2=NSC=C12 | CC=CC1Nc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CN2 | 152.222 | 43.2917 | 2.1858 | 3 | 1 | 18 | 24.92 |
S1C=CC(=C1)C1=NSN=C1 | c1cc(-c2cnsn2)cs1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cnsn2)cs1 | 168.246 | 43.222 | 2.2666 | 4 | 0 | 14 | 25.78 |
CN(C)CC1=CSC(N)=C1 | CN(C)Cc1csc(N)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 156.254 | 46.1224 | 1.3919 | 3 | 1 | 22 | 29.26 |
O=S1(=O)OC2C3CC1CC23 | O=S1(=O)OC2C3CC1CC32 | false | CC1(C)CC2C3CC1CC32 | O=S1(=O)OC2C3CC1CC32 | 160.194 | 33.7948 | 0.1234 | 3 | 0 | 18 | 43.37 |
CC1=C2OCCN2C(=O)S1 | Cc1sc(=O)n2c1OCC2 | false | CC1CC(C)C2CCCC12 | O=c1scc2n1CCO2 | 157.194 | 38.811 | 0.61062 | 4 | 0 | 17 | 31.23 |
NC(=S)NNC1CC=CC1 | NC(=S)NNC1CC=CC1 | true | CC(C)CCC1CCCC1 | C1=CCCC1 | 157.242 | 45.2188 | 0.0428 | 2 | 3 | 21 | 50.08 |
CS(=O)(=O)C=C(C#C)C#N | C#CC(C#N)=CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 155.178 | 37.3728 | 0.07168 | 3 | 0 | 15 | 57.93 | |
N=C1NCC2NC2S1(=O)=O | N=C1NCC2NC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | N=C1NCC2NC2S1(=O)=O | 161.186 | 35.3609 | -1.76293 | 4 | 3 | 17 | 91.96 |
CCCS(=O)(=O)N1CC1C | CCCS(=O)(=O)N1CC1C | true | CCCC(C)(C)C1CC1C | C1CN1 | 163.242 | 40.2458 | 0.4303 | 2 | 0 | 23 | 37.15 |
OC1C(C#C)C2=NSN=C12 | C#CC1c2nsnc2C1O | false | CCC1C(C)C2CCCC12 | C1Cc2nsnc21 | 152.178 | 36.4428 | 0.3019 | 4 | 1 | 14 | 46.01 |
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