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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OS(=O)(=O)C=CCC1CO1 | O=S(=O)(O)C=CCC1CO1 | false | CC(C)(C)CCCC1CC1 | C1CO1 | 164.182 | 35.0456 | 0.1768 | 3 | 1 | 18 | 66.9 |
CCC(=NO)C1=CSN=N1 | CCC(=NO)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 157.198 | 38.5235 | 1.1264 | 5 | 1 | 17 | 58.37 |
CC(O)C1=NSC(=C1)C#N | CC(O)c1cc(C#N)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 154.194 | 37.4628 | 1.06808 | 4 | 1 | 16 | 56.91 |
CNN1CC(N)=CS1(=O)=O | CNN1CC(N)=CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCN1 | 163.202 | 36.9559 | -1.4337 | 4 | 2 | 19 | 75.43 |
CCN1CS(=O)(=O)C1(C)C | CCN1CS(=O)(=O)C1(C)C | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CNC1 | 163.242 | 40.2458 | 0.4303 | 3 | 0 | 23 | 37.38 |
CS(=O)(=O)C(=O)NCC=C | C=CCNC(=O)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.198 | 38.4395 | -0.0734 | 3 | 1 | 19 | 63.24 | |
CC1OC1C1=C(C)SC=C1 | Cc1sccc1C1OC1C | false | CC1CCCC1C1CC1C | c1cc(C2CO2)cs1 | 154.234 | 42.344 | 2.51632 | 2 | 0 | 20 | 12.53 |
CC1=C(Cl)C2=C(N1)C=CS2 | Cc1[nH]c2ccsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2sccc2[nH]1 | 171.652 | 45.9227 | 3.19122 | 1 | 1 | 16 | 15.79 |
CC1NC1(C=O)S(C)(=O)=O | CC1NC1(C=O)S(C)(=O)=O | true | CCC1(C(C)(C)C)CC1C | C1CN1 | 163.198 | 36.2365 | -1.0821 | 4 | 1 | 19 | 73.15 |
N=C1NC2=C(CC3CN23)S1 | N=c1[nH]c2c(s1)CC1CN21 | false | CC1CC2CC3CC3C2C1 | N=c1[nH]c2c(s1)CC1CN21 | 153.21 | 39.3624 | 0.30037 | 3 | 2 | 17 | 42.65 |
CNN1C=C(Cl)C=NC1=O | CNn1cc(Cl)cnc1=O | false | CCC1CC(C)CCC1C | O=c1nccc[nH]1 | 159.576 | 38.7917 | 0.07 | 4 | 1 | 16 | 46.92 |
CC1C2CN(N=C)C(=S)N12 | C=NN1CC2C(C)N2C1=S | false | CCC1CC2C(C)C2C1C | S=C1NCC2CN12 | 155.226 | 43.942 | 0.2752 | 2 | 0 | 19 | 18.61 |
CC1=CC(Cl)=CC(C)=C1O | Cc1cc(Cl)cc(C)c1O | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 156.612 | 42.5908 | 2.66244 | 1 | 1 | 19 | 20.23 |
CC(O)C(C#C)S(C)(=O)=O | C#CC(C(C)O)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 162.21 | 39.1456 | -0.5864 | 3 | 1 | 20 | 54.37 | |
CC(C)C#CS(=O)(=O)C=C | C=CS(=O)(=O)C#CC(C)C | false | CCC(C)(C)CCC(C)C | 158.222 | 41.7308 | 1.1616 | 2 | 0 | 20 | 34.14 | |
N=C1SNC2=C1C(=O)C=C2 | N=c1s[nH]c2c1C(=O)C=C2 | false | CC1CCC2CCC(C)C12 | N=c1s[nH]c2c1C(=O)C=C2 | 152.178 | 37.8889 | 0.76517 | 3 | 2 | 14 | 56.71 |
CNS(=O)(=O)NOCC=C | C=CCONS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 166.202 | 37.2642 | -0.8422 | 3 | 2 | 20 | 67.43 | |
COCC1=NN=C(S1)C=C | C=Cc1nnc(COC)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 156.21 | 40.713 | 1.3275 | 4 | 0 | 18 | 35.01 |
C=C1CCCNNC(=S)N1 | C=C1CCCNNC(=S)N1 | true | CC1CCCCCC(C)C1 | C=C1CCCNNC(=S)N1 | 157.242 | 45.2461 | 0.2626 | 2 | 3 | 21 | 36.09 |
C=NN1C(=N)CCS1(=O)=O | C=NN1C(=N)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1CCS(=O)(=O)N1 | 161.186 | 37.5185 | -0.38523 | 4 | 1 | 17 | 73.59 |
NCC1=CC2=C(CCN2)S1 | NCc1cc2c(s1)CCN2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCN2 | 154.238 | 44.4041 | 1.1748 | 3 | 2 | 20 | 38.05 |
NC1=CC(=O)C2=C1C=CS2 | NC1=CC(=O)c2sccc21 | false | CC1CC(C)C2CCCC12 | O=C1C=Cc2ccsc21 | 151.19 | 40.8139 | 1.244 | 3 | 1 | 15 | 43.09 |
O=C1NC(=S)NC11CCC1 | O=C1NC(=S)NC12CCC2 | false | CC1CC(C)C2(CCC2)C1 | O=C1NC(=S)NC12CCC2 | 156.21 | 40.4584 | -0.0866 | 2 | 2 | 18 | 41.13 |
NCC#CC1=CSC(=O)S1 | NCC#Cc1csc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1sccs1 | 171.246 | 44.3984 | 0.48 | 4 | 1 | 15 | 43.09 |
CCC(=O)CC1=CSN=C1 | CCC(=O)Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.222 | 41.116 | 1.6647 | 3 | 0 | 19 | 29.96 |
CCNC(=S)N1CC1CN | CCNC(=S)N1CC1CN | true | CCCC(C)C1CC1CC | C1CN1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.06 |
COC(=O)CC1=CC=NS1 | COC(=O)Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.194 | 37.834 | 0.8586 | 4 | 0 | 17 | 39.19 |
CC(O)C1=C(N)SC(N)=N1 | CC(O)c1nc(N)sc1N | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 159.214 | 41.5726 | 0.3608 | 5 | 3 | 19 | 85.16 |
CC1=CSN2C3CC3N=C12 | CC1=CSN2C1=NC1CC12 | false | CC1CCC2C1CC1CC12 | C1=CC2=NC3CC3N2S1 | 152.222 | 42.815 | 1.407 | 3 | 0 | 18 | 15.6 |
CC(=C)C=CS(=O)(=O)C=C | C=CS(=O)(=O)C=CC(=C)C | false | CCC(C)(C)CCC(C)C | 158.222 | 43.0708 | 1.6345 | 2 | 0 | 20 | 34.14 | |
CC(CO)C1=COC=C1Cl | CC(CO)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 160.6 | 39.2188 | 2.0288 | 2 | 1 | 19 | 33.37 |
NN=CC(=C)C1=CC=CS1 | C=C(C=NN)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 152.222 | 46.0324 | 1.7058 | 3 | 1 | 18 | 38.38 |
CC1=NN(SC1=O)C1CC1 | Cc1nn(C2CC2)sc1=O | false | CC1CC(C2CC2)CC1C | O=c1cnn(C2CC2)s1 | 156.21 | 39.382 | 0.94812 | 4 | 0 | 18 | 34.89 |
CN1SC(C=C)=C(Cl)C1=N | C=Cc1sn(C)c(=N)c1Cl | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 174.656 | 44.2457 | 1.86247 | 3 | 1 | 17 | 28.78 |
COC1(C)CC2=CSN=C12 | COC1(C)Cc2csnc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 155.222 | 40.179 | 1.5608 | 3 | 0 | 19 | 22.12 |
NC1C(O)C2NC(=S)NC12 | NC1C(O)C2NC(=S)NC12 | true | CC1CC2C(C)C(C)C2C1 | S=C1NC2CCC2N1 | 159.214 | 40.4276 | -2.0969 | 3 | 4 | 19 | 70.31 |
CC#CS(=O)(=O)OC(C)=C | C=C(C)OS(=O)(=O)C#CC | false | CCCC(C)(C)CC(C)C | 160.194 | 38.2688 | 0.8472 | 3 | 0 | 18 | 43.37 | |
ON=C1SN2C=CCC2=C1 | ON=c1cc2n(s1)C=CC2 | false | CCC1CC2CCCC2C1 | N=c1cc2n(s1)C=CC2 | 154.194 | 38.6925 | 0.8663 | 4 | 1 | 16 | 37.52 |
CC1=CC2=C(O1)SC(=O)N2 | Cc1cc2[nH]c(=O)sc2o1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2ccoc2s1 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
C=CS(=O)(=O)C1=NOCC1 | C=CS(=O)(=O)C1=NOCC1 | true | CCC(C)(C)C1CCCC1 | C1=NOCC1 | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
C=CCC1=C(C=C)N=CS1 | C=CCc1scnc1C=C | false | CCCC1CCCC1CC | c1cscn1 | 151.234 | 46.106 | 2.5146 | 2 | 0 | 19 | 12.89 |
CC=C1C(O)CCS1(=O)=O | CC=C1C(O)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1CCCS1(=O)=O | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CC=C(CC=O)S(N)(=O)=O | CC=C(CC=O)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 163.198 | 37.5452 | -0.2323 | 3 | 1 | 19 | 77.23 | |
CC1(CC1N)OS(N)(=O)=O | CC1(OS(N)(=O)=O)CC1N | false | CC1CC1(C)CC(C)(C)C | C1CC1 | 166.202 | 35.1896 | -1.3038 | 4 | 2 | 20 | 95.41 |
O=C(C#C)C1=CC(=O)NS1 | C#CC(=O)c1cc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 153.162 | 38.1032 | 0.2523 | 3 | 1 | 13 | 49.93 |
O=CN1C=CC2=NSN=C12 | O=Cn1ccc2nsnc21 | false | CCC1CCC2CCCC12 | c1cc2nsnc2[nH]1 | 153.166 | 37.5535 | 0.5311 | 5 | 0 | 13 | 47.78 |
S=C1NC(C2CC2)C2CN12 | S=C1NC(C2CC2)C2CN12 | true | CC1CC(C2CC2)C2CC12 | S=C1NC(C2CC2)C2CN12 | 154.238 | 42.7397 | 0.3373 | 1 | 1 | 20 | 15.04 |
O=S1(=O)NC2C3CC1C2N3 | O=S1(=O)NC2C3CC1C2N3 | true | CC1(C)CC2C3CC2C1C3 | O=S1(=O)NC2C3CC1C2N3 | 160.198 | 34.9602 | -1.5993 | 3 | 2 | 18 | 58.2 |
CC1=C2CCN2C(C)=C1Cl | Cc1c(Cl)c(C)n2c1CC2 | false | CC1C(C)C2CCC2C1C | c1cc2n(c1)CC2 | 155.628 | 42.62 | 2.31444 | 1 | 0 | 20 | 4.93 |
CC(=C)OS(=O)(=O)C(C)=C | C=C(C)OS(=O)(=O)C(=C)C | false | CC(C)CC(C)(C)C(C)C | 162.21 | 39.6328 | 1.4 | 3 | 0 | 20 | 43.37 | |
CN1OC2=CC=NN2C1=S | Cn1oc2ccnn2c1=S | false | CC1CC2CCCC2C1C | S=c1[nH]oc2ccnn12 | 155.182 | 37.263 | 0.99529 | 5 | 0 | 15 | 35.37 |
CC1=NC2=NSN=C2C1=C | C=C1C(C)=Nc2nsnc21 | false | CC1CC2CCCC2C1C | C=C1C=Nc2nsnc21 | 151.194 | 41.712 | 1.6573 | 4 | 0 | 15 | 38.14 |
CC=CC1=C(C)SC(N)=N1 | CC=Cc1nc(N)sc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 154.238 | 45.9714 | 2.06682 | 3 | 1 | 20 | 38.91 |
CN=C1CS(=O)(=O)C(C)N1 | CN=C1CS(=O)(=O)C(C)N1 | true | CCC1CC(C)C(C)(C)C1 | N=C1CS(=O)(=O)CN1 | 162.214 | 39.7435 | -0.6213 | 3 | 1 | 20 | 58.53 |
ON(C=C)S(=O)(=O)C1CN1 | C=CN(O)S(=O)(=O)C1CN1 | false | CCC(C)C(C)(C)C1CC1 | C1CN1 | 164.186 | 34.533 | -0.9198 | 4 | 2 | 18 | 79.55 |
CC=CNC(=S)NCC=C | C=CCNC(=S)NC=CC | false | CCCCC(C)CCCC | 156.254 | 48.7474 | 1.1701 | 1 | 2 | 22 | 24.06 | |
NN1C(=S)NCC1=CC=C | C=CC=C1CNC(=S)N1N | false | CCCC1CCC(C)C1C | C=C1CNC(=S)N1 | 155.226 | 44.9071 | 0.1201 | 2 | 2 | 19 | 41.29 |
NN1C(CC#C)CS1(=O)=O | C#CCC1CS(=O)(=O)N1N | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 160.198 | 37.0512 | -1.1026 | 3 | 1 | 18 | 63.4 |
CCC(=NO)C1=NSC=C1 | CCC(=NO)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 156.21 | 40.7285 | 1.7314 | 4 | 1 | 18 | 45.48 |
CN(OC1=CSC=N1)C=N | CN(C=N)Oc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.198 | 39.2887 | 0.97577 | 4 | 1 | 17 | 49.21 |
COCS(=O)(=O)C(=C)C#N | C=C(C#N)S(=O)(=O)COC | false | CCCC(C)(C)C(C)CC | 161.182 | 35.5488 | 0.04238 | 4 | 0 | 17 | 67.16 | |
C=C1CS(=O)(=O)NNC1=O | C=C1CS(=O)(=O)NNC1=O | true | CC1CCC(C)(C)CC1C | C=C1CS(=O)(=O)NNC1=O | 162.17 | 34.2052 | -1.4932 | 3 | 2 | 16 | 75.27 |
OC1C(=O)NC2=C1C=CS2 | O=C1Nc2sccc2C1O | false | CC1CC2CCCC2C1C | O=C1Cc2ccsc2N1 | 155.178 | 37.9085 | 0.7336 | 3 | 2 | 15 | 49.33 |
NC(=S)N1C2CC(C2)C1=N | N=C1C2CC(C2)N1C(N)=S | false | CC(C)C1C2CC(C2)C1C | N=C1NC2CC1C2 | 155.226 | 42.8631 | 0.30147 | 2 | 2 | 19 | 53.11 |
CC1CC2NS(=O)(=O)NC12 | CC1CC2NS(=O)(=O)NC12 | true | CC1CC2CC(C)(C)CC12 | O=S1(=O)NC2CCC2N1 | 162.214 | 36.5482 | -0.799 | 2 | 2 | 20 | 58.2 |
CC1(CS(=O)(=O)N1N)C#C | C#CC1(C)CS(=O)(=O)N1N | false | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCN1 | 160.198 | 37.0512 | -1.1026 | 3 | 1 | 18 | 63.4 |
C=CN1SC(=N)N=C1C#N | C=Cn1sc(=N)nc1C#N | false | CCC1CC(C)CC1CC | N=c1nc[nH]s1 | 152.182 | 37.0607 | 0.39625 | 5 | 1 | 14 | 65.46 |
CN1C=CCN(C=O)C1=S | CN1C=CCN(C=O)C1=S | true | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 156.21 | 42.271 | 0.1888 | 2 | 0 | 18 | 23.55 |
OC1CCC(=C)OS1(=O)=O | C=C1CCC(O)S(=O)(=O)O1 | false | CC1CCC(C)C(C)(C)C1 | C=C1CCCS(=O)(=O)O1 | 164.182 | 34.3856 | -0.0413 | 4 | 1 | 18 | 63.6 |
OC1=CNN2N=CC(Cl)=C12 | Oc1c[nH]n2ncc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cc[nH]n2n1 | 157.56 | 36.2175 | 1.0214 | 3 | 2 | 14 | 53.32 |
COC1CN(C=N)S1(=O)=O | COC1CN(C=N)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 164.186 | 35.2065 | -0.78863 | 4 | 1 | 18 | 70.46 |
OC1=CC2=C(CNN=C2)S1 | Oc1cc2c(s1)CNN=C2 | false | CC1CC2CCCCC2C1 | C1=NNCc2sccc21 | 154.194 | 40.4175 | 0.8908 | 4 | 2 | 16 | 44.62 |
CC1=CC(OC2CC2)=NS1 | Cc1cc(OC2CC2)ns1 | false | CC1CCC(CC2CC2)C1 | c1cc(OC2CC2)ns1 | 155.222 | 40.501 | 1.99272 | 3 | 0 | 19 | 22.12 |
CCCOC1=C(O)SC=C1 | CCCOc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 158.222 | 41.7698 | 2.2425 | 3 | 1 | 20 | 29.46 |
C=CC1=C2CCN2C(=N)S1 | C=Cc1sc(=N)n2c1CC2 | false | CCC1CC(C)C2CCC12 | N=c1scc2n1CC2 | 152.222 | 41.9587 | 1.22817 | 3 | 1 | 18 | 28.78 |
CCC1=CC2OC1S2(=O)=O | CCC1=CC2OC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | O=S1(=O)C2C=CC1O2 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
CC1=NSC2=C1CCCC2 | Cc1nsc2c1CCCC2 | false | CC1CCC2CCCCC12 | c1nsc2c1CCCC2 | 153.25 | 43.493 | 2.33032 | 2 | 0 | 21 | 12.89 |
NC1=CSC(O)=C1[N+]([O-])=O | Nc1csc(O)c1[N+](=O)[O-] | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 160.154 | 37.0506 | 0.9441 | 5 | 2 | 14 | 89.39 |
CC1C=C(C)COS1(=O)=O | CC1=CC(C)S(=O)(=O)OC1 | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CC=CCO1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CNNC(=S)N(C)CC=C | C=CCN(C)C(=S)NNC | false | CCCC(C)C(C)CCC | 159.258 | 47.6204 | 0.1131 | 2 | 2 | 23 | 27.3 | |
CC(C1CC1)N(C)C(N)=S | CC(C1CC1)N(C)C(N)=S | true | CC(C)C(C)C(C)C1CC1 | C1CC1 | 158.27 | 46.7344 | 0.9603 | 1 | 1 | 24 | 29.26 |
CC(C)N1SC(=O)C=C1C | Cc1cc(=O)sn1C(C)C | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 157.238 | 43.701 | 1.79912 | 3 | 0 | 21 | 22 |
C=CN1OCCCS1(=O)=O | C=CN1OCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCON1 | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
CC(=C)OC1=CNSC1=O | C=C(C)Oc1c[nH]sc1=O | false | CC(C)CC1CCCC1C | O=c1cc[nH]s1 | 157.194 | 40.3817 | 1.3488 | 3 | 1 | 17 | 42.09 |
NC1=CC(Cl)=C(CC#N)N1 | N#CCc1[nH]c(N)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 155.588 | 39.5321 | 1.31638 | 2 | 2 | 16 | 65.6 |
CN1CC2CC2S(=O)(=O)C1 | CN1CC2CC2S(=O)(=O)C1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)CNCC2CC21 | 161.226 | 38.3118 | -0.3074 | 3 | 0 | 21 | 37.38 |
CS(=O)(=O)OC=CC1CC1 | CS(=O)(=O)OC=CC1CC1 | true | CC(C)(C)CCCC1CC1 | C1CC1 | 162.21 | 37.7928 | 0.8863 | 3 | 0 | 20 | 43.37 |
NC(=S)N1C2CCCCC12 | NC(=S)N1C2CCCCC21 | false | CC(C)C1C2CCCCC21 | C1CCC2NC2C1 | 156.254 | 44.6684 | 0.8568 | 1 | 1 | 22 | 29.03 |
CC#CC#CC1=NN=CS1 | CC#CC#Cc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 148.19 | 40.237 | 0.9129 | 3 | 0 | 14 | 25.78 |
NC1CCC(=N)NS1(=O)=O | N=C1CCC(N)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | N=C1CCCS(=O)(=O)N1 | 163.202 | 36.9916 | -1.03833 | 4 | 3 | 19 | 96.04 |
CC1=CC(NS1(=O)=O)C=O | CC1=CC(C=O)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCN1 | 161.182 | 35.6645 | -0.6093 | 3 | 1 | 17 | 63.24 |
NC(=S)NC=NC(=C)C#C | C#CC(=C)N=CNC(N)=S | false | CCC(C)CCCC(C)C | 153.21 | 46.3861 | -0.0052 | 2 | 2 | 17 | 50.41 | |
O=C1CCC2=CSN=C2N1 | O=C1CCc2csnc2N1 | false | CC1CCC2CCCC2C1 | O=C1CCc2csnc2N1 | 154.194 | 39.0647 | 1.0278 | 3 | 1 | 16 | 41.99 |
NCC1=C2COC2=C(N)S1 | NCc1sc(N)c2c1CO2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CO2 | 156.21 | 40.9548 | 0.6814 | 4 | 2 | 18 | 61.27 |
CNC(=S)NC(C)CCN | CNC(=S)NC(C)CCN | true | CCCC(C)CC(C)CC | 161.274 | 47.9268 | -0.1824 | 2 | 3 | 25 | 50.08 | |
CC1=C(Cl)C2=C(OCC2)O1 | Cc1oc2c(c1Cl)CCO2 | false | CC1CC2CCCC2C1C | c1cc2c(o1)OCC2 | 158.584 | 37.654 | 2.17632 | 2 | 0 | 17 | 22.37 |
CCOC1=C2COC2=NS1 | CCOc1snc2c1CO2 | false | CCCC1CCC2CCC12 | c1snc2c1CO2 | 157.194 | 37.615 | 1.4342 | 4 | 0 | 17 | 31.35 |
N=C1SNC2=C1CC2C#C | C#CC1Cc2c1[nH]sc2=N | false | CCC1CC2C(C)CCC12 | N=c1s[nH]c2c1CC2 | 150.206 | 39.8024 | 0.82857 | 2 | 2 | 16 | 39.64 |
CC(=CC=O)C1=CSN=N1 | CC(=CC=O)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
NC(=S)N1C=CC(=C)C=C1 | C=C1C=CN(C(N)=S)C=C1 | false | CC1CCC(C(C)C)CC1 | C=C1C=CNC=C1 | 152.222 | 46.0444 | 1.1292 | 1 | 1 | 18 | 29.26 |
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