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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN1CC(C)N(O)C1=S | CCN1CC(C)N(O)C1=S | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 160.242 | 42.9325 | 0.6865 | 2 | 1 | 22 | 26.71 |
ClC1=CNC=C1C(=O)C#C | C#CC(=O)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 153.568 | 38.9662 | 1.484 | 1 | 1 | 14 | 32.86 |
C=CN1OCC2CN2C1=S | C=CN1OCC2CN2C1=S | true | CCC1CCC2CC2C1C | S=C1NOCC2CN12 | 156.21 | 41.08 | 0.3462 | 2 | 0 | 18 | 15.48 |
CC1=NSC(=O)N1CC=C | C=CCn1c(C)nsc1=O | false | CCCC1C(C)CCC1C | O=c1[nH]cns1 | 156.21 | 41.308 | 0.79922 | 4 | 0 | 18 | 34.89 |
CC1NNS(=O)(=O)C2OC12 | CC1NNS(=O)(=O)C2OC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)NNCC2OC21 | 164.186 | 33.3142 | -1.4626 | 4 | 2 | 18 | 70.73 |
C=CC12CC1S(=O)(=O)OC2 | C=CC12COS(=O)(=O)C1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)OCC2CC21 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
NN(C(N)=S)C1=COCC1 | NC(=S)N(N)C1=COCC1 | false | CC(C)C(C)C1CCCC1 | C1=COCC1 | 159.214 | 41.4638 | -0.3326 | 3 | 2 | 19 | 64.51 |
ClC1=C2C=CCON2C=C1 | Clc1ccn2c1C=CCO2 | false | CC1CCC2CCCCC12 | C1=Cc2cccn2OC1 | 155.584 | 39.923 | 1.5969 | 2 | 0 | 16 | 14.16 |
CCC(C=CC)S(O)(=O)=O | CC=CC(CC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 164.226 | 40.4416 | 1.2289 | 2 | 1 | 22 | 54.37 | |
CC1OS(=O)(=O)C2CC12C | CC1OS(=O)(=O)C2CC12C | true | CC1CC(C)(C)C2CC12C | O=S1(=O)OCC2CC21 | 162.21 | 35.9788 | 0.5135 | 3 | 0 | 20 | 43.37 |
CC1=CC(Cl)=CN=C1CO | Cc1cc(Cl)cnc1CO | false | CCC1CCC(C)CC1C | c1ccncc1 | 157.6 | 39.9068 | 1.53572 | 2 | 1 | 18 | 33.12 |
NC1CC2=NSC=C2C=C1 | NC1C=Cc2csnc2C1 | false | CC1CCC2CCCC2C1 | C1=Cc2csnc2CC1 | 152.222 | 42.8274 | 1.0397 | 3 | 1 | 18 | 38.91 |
NC1=CC(N)=C(Cl)C=C1Cl | Nc1cc(N)c(Cl)cc1Cl | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 177.034 | 45.2868 | 2.1578 | 2 | 2 | 16 | 52.04 |
COC1=C(C)CNS1(=O)=O | COC1=C(C)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCN1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
CCNN=CS(=O)(=O)C=O | CCNN=CS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 164.186 | 37.839 | -0.8558 | 5 | 1 | 18 | 75.6 | |
NN1CC=C(NC1=S)C=C | C=CC1=CCN(N)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 155.226 | 44.9071 | 0.1201 | 2 | 2 | 19 | 41.29 |
CC1CCC1S(=O)(=O)CO | CC1CCC1S(=O)(=O)CO | true | CCC(C)(C)C1CCC1C | C1CCC1 | 164.226 | 38.1916 | 0.1495 | 3 | 1 | 22 | 54.37 |
CN=C1SC(O)=C2CCN12 | CN=c1sc(O)c2n1CC2 | false | CCC1CC(C)C2CCC12 | N=c1scc2n1CC2 | 156.21 | 39.1648 | 0.3418 | 4 | 1 | 18 | 37.52 |
C=C1C=C2NC(=S)NC2=C1 | C=C1C=c2[nH]c(=S)[nH]c2=C1 | false | CC1CC2CC(C)CC2C1 | C=C1C=c2[nH]c(=S)[nH]c2=C1 | 150.206 | 43.2974 | 0.20309 | 1 | 2 | 16 | 31.58 |
NN=C1SN2OCCC2=C1 | NN=c1cc2n(s1)OCC2 | false | CCC1CC2CCCC2C1 | N=c1cc2n(s1)OCC2 | 157.198 | 37.2104 | -0.6913 | 5 | 1 | 17 | 52.54 |
CC1NC(=S)N2NCCC12 | CC1NC(=S)N2NCCC12 | true | CC1CC(C)C2CCCC12 | S=C1NCC2CCNN12 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.3 |
CS(=O)(=O)OCC=CC#N | CS(=O)(=O)OCC=CC#N | true | CCCCCCC(C)(C)C | 161.182 | 35.5488 | 0.04238 | 4 | 0 | 17 | 67.16 | |
NC(=S)N1C=CC2(O)CC12 | NC(=S)N1C=CC2(O)CC12 | true | CC(C)C1CCC2(C)CC12 | C1=CC2CC2N1 | 156.21 | 41.1192 | -0.4373 | 2 | 2 | 18 | 49.49 |
OS(=O)(=O)CC=NN1CC1 | O=S(=O)(O)CC=NN1CC1 | false | CC(C)(C)CCCC1CC1 | C1CN1 | 164.186 | 36.4806 | -0.8244 | 4 | 1 | 18 | 69.74 |
CCOC(=C)S(=O)(=O)CC | C=C(OCC)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 164.226 | 40.2268 | 0.9288 | 3 | 0 | 22 | 43.37 | |
COC1=NS(=O)(=O)CCN1 | COC1=NS(=O)(=O)CCN1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCNC=N1 | 164.186 | 36.2335 | -1.0782 | 4 | 1 | 18 | 67.76 |
CC(C)S(=O)(=O)OCC=C | C=CCOS(=O)(=O)C(C)C | false | CCCCC(C)(C)C(C)C | 164.226 | 40.2048 | 0.9272 | 3 | 0 | 22 | 43.37 | |
[O-][N+](=O)C1=C(SN=C1)C=C | C=Cc1sncc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cnsc1 | 156.166 | 38.8594 | 1.6943 | 4 | 0 | 14 | 56.03 |
CCC(C=O)C1=CSN=C1 | CCC(C=O)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 155.222 | 41.21 | 1.8356 | 3 | 0 | 19 | 29.96 |
CC1=C(C#C)S(=O)(=O)NC1 | C#CC1=C(C)CNS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCN1 | 157.194 | 38.4555 | -0.1734 | 2 | 1 | 17 | 46.17 |
OS(=O)(=O)C=NNCC=C | C=CCNN=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 164.186 | 38.2403 | -0.4069 | 4 | 2 | 18 | 78.76 | |
CN1C=CC(Cl)=CC1=NN | Cn1ccc(Cl)cc1=NN | false | CCC1CC(C)CCC1C | N=c1cccc[nH]1 | 157.604 | 40.1734 | 0.4529 | 3 | 1 | 18 | 43.31 |
C=C1CC2CC2OS1(=O)=O | C=C1CC2CC2OS1(=O)=O | true | CC1CC2CC2CC1(C)C | C=C1CC2CC2OS1(=O)=O | 160.194 | 35.6568 | 0.6387 | 3 | 0 | 18 | 43.37 |
OCCCOC1=CSC=N1 | OCCCOc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 159.21 | 39.3118 | 0.9043 | 4 | 1 | 19 | 42.35 |
NC(=N)C1=C(O)C(Cl)=CN1 | N=C(N)c1[nH]cc(Cl)c1O | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 159.576 | 38.4836 | 0.65777 | 2 | 4 | 16 | 85.89 |
CC1=C(O)SC=C1[N+]([O-])=O | Cc1c([N+](=O)[O-])csc1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 159.166 | 37.3752 | 1.67032 | 4 | 1 | 15 | 63.37 |
CC(O)CN(N)S(C)(=O)=O | CC(O)CN(N)S(C)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 168.218 | 37.418 | -1.4975 | 4 | 2 | 22 | 83.63 | |
CC(NN=C)=CS(C)(=O)=O | C=NNC(C)=CS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 162.214 | 41.2855 | 0.0975 | 4 | 1 | 20 | 58.53 | |
NC(=S)N1CCC(N1)C#N | N#CC1CCN(C(N)=S)N1 | false | CCC1CCC(C(C)C)C1 | C1CNNC1 | 156.214 | 40.6451 | -0.66752 | 3 | 2 | 18 | 65.08 |
ClC1=C2N(N=CC2=C)N=C1 | C=c1cnn2ncc(Cl)c12 | false | CC1CCC2CCC(C)C12 | C=c1cnn2nccc12 | 153.572 | 38.737 | 0.5119 | 3 | 0 | 14 | 30.19 |
CN1C=CC2=C1SN=C2C | Cc1nsc2c1ccn2C | false | CC1CCC2C(C)CCC12 | c1cc2cnsc2[nH]1 | 152.222 | 43.328 | 1.94322 | 3 | 0 | 18 | 17.82 |
CCN(C)C1=CSC(=O)O1 | CCN(C)c1csc(=O)o1 | false | CCC(C)C1CCC(C)C1 | O=c1occs1 | 159.21 | 41.799 | 1.1574 | 4 | 0 | 19 | 33.45 |
CC1(C)CC=NOS1(=O)=O | CC1(C)CC=NOS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCC=NO1 | 163.198 | 37.1928 | 0.5009 | 4 | 0 | 19 | 55.73 |
CN(C=O)C(=S)NC(C)=C | C=C(C)NC(=S)N(C)C=O | false | CCC(C)C(C)CC(C)C | 158.226 | 44.3747 | 0.4827 | 2 | 1 | 20 | 32.34 | |
CC1=C(O)NC2=C1N=CS2 | Cc1c(O)[nH]c2scnc12 | false | CC1CC2CCCC2C1C | c1cc2ncsc2[nH]1 | 154.194 | 40.3725 | 1.63842 | 3 | 2 | 16 | 48.91 |
NC(=N)NCC1=CC=CS1 | N=C(N)NCc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 155.226 | 43.0728 | 0.73117 | 2 | 3 | 19 | 61.9 |
CCCN1OCCNC1=S | CCCN1OCCNC1=S | true | CCCC1CCCCC1C | S=C1NCCON1 | 160.242 | 43.5497 | 0.5181 | 2 | 1 | 22 | 24.5 |
C#CC1=CSC2=NCCN12 | C#CC1=CSC2=NCCN12 | true | CCC1CCC2CCCC12 | C1=CN2CCN=C2S1 | 150.206 | 43.515 | 0.8794 | 3 | 0 | 16 | 15.6 |
N#CC1CNC2=C1N=CS2 | N#CC1CNc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)NCC2 | 151.194 | 38.9577 | 1.17578 | 4 | 1 | 15 | 48.71 |
C1CC2=CSC=C2C=NO1 | C1=NOCCc2cscc21 | false | C1CCC2CCCC2CC1 | C1=NOCCc2cscc21 | 153.206 | 41.569 | 1.6547 | 3 | 0 | 17 | 21.59 |
CC(C#N)C1=C(N)N=NS1 | CC(C#N)c1snnc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 154.198 | 38.3494 | 0.74738 | 5 | 1 | 16 | 75.59 |
O=S1(=O)CC2CC1CC=C2 | O=S1(=O)CC2C=CCC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)CC2C=CCC1C2 | 158.222 | 39.4388 | 0.7496 | 2 | 0 | 20 | 34.14 |
CC(=N)NC1=C(C)C=CS1 | CC(=N)Nc1sccc1C | false | CC(C)CC1CCCC1C | c1ccsc1 | 154.238 | 46.0794 | 2.46559 | 2 | 2 | 20 | 35.88 |
O=C1NC2=C(CC=CC2)S1 | O=c1[nH]c2c(s1)CC=CC2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)CC=CC2 | 153.206 | 41.4877 | 1.0912 | 2 | 1 | 17 | 32.86 |
CN1CC2CC2S(=O)(=O)N1 | CN1CC2CC2S(=O)(=O)N1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)NNCC2CC21 | 162.214 | 36.5805 | -0.8453 | 3 | 1 | 20 | 49.41 |
ClC1=CNC2=C1C1CC1N2 | Clc1c[nH]c2c1C1CC1N2 | false | CC1CCC2CC3CC3C12 | c1cc2c([nH]1)NC1CC21 | 154.6 | 40.5714 | 1.9495 | 1 | 2 | 17 | 27.82 |
OS(=O)(=O)C=CCC1CN1 | O=S(=O)(O)C=CCC1CN1 | false | CC(C)(C)CCCC1CC1 | C1CN1 | 163.198 | 37.0963 | -0.2502 | 3 | 2 | 19 | 76.31 |
C=C1C(C=CS1(=O)=O)C#N | C=C1C(C#N)C=CS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1CC=CS1(=O)=O | 155.178 | 36.3028 | 0.58198 | 3 | 0 | 15 | 57.93 |
CC1CC2=C(Cl)C(O)=C1N2 | CC1Cc2[nH]c1c(O)c2Cl | false | CC1CC2CC1C(C)C2C | c1cc2[nH]c1CC2 | 157.6 | 39.5865 | 2.0333 | 1 | 2 | 18 | 36.02 |
CC(=C)CC1=NN=C(N)S1 | C=C(C)Cc1nnc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1nncs1 | 155.226 | 42.8394 | 1.2389 | 4 | 1 | 19 | 51.8 |
NC1=C2C=COCC2=CS1 | Nc1scc2c1C=COC2 | false | CC1CCC2CCCCC12 | C1=Cc2cscc2CO1 | 153.206 | 42.5544 | 1.8312 | 3 | 1 | 17 | 35.25 |
CC(=C)C1=C(C=NS1)C#C | C#Cc1cnsc1C(=C)C | false | CCC1CCCC1C(C)C | c1cnsc1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
NS(=O)(=O)CCCCC#N | N#CCCCCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 162.214 | 37.4382 | -0.03122 | 3 | 1 | 20 | 83.95 | |
NCC1CN1C(=S)NC=C | C=CNC(=S)N1CC1CN | false | CCCC(C)C1CC1CC | C1CN1 | 157.242 | 45.4791 | -0.3527 | 2 | 2 | 21 | 41.06 |
N=CNC1=C(C=NS1)C#C | C#Cc1cnsc1NC=N | false | CCCC1CCCC1CC | c1cnsc1 | 151.194 | 42.4554 | 1.14337 | 3 | 2 | 15 | 48.77 |
NC1=NSC2=C1OC1CC21 | Nc1nsc2c1OC1CC21 | false | CC1CCC2C1CC1CC12 | c1nsc2c1OC1CC21 | 154.194 | 38.3004 | 0.9736 | 4 | 1 | 16 | 48.14 |
O=C1NC=C(S1)C1CCN1 | O=c1[nH]cc(C2CCN2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]cc(C2CCN2)s1 | 156.21 | 40.3004 | 0.4708 | 3 | 2 | 18 | 44.89 |
CC(C1CC1)C1=CN=CS1 | CC(c1cncs1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1ncc(CC2CC2)s1 | 153.25 | 43.253 | 2.6566 | 2 | 0 | 21 | 12.89 |
CN(C)C1=C(O)C(Cl)=CN1 | CN(C)c1[nH]cc(Cl)c1O | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 160.604 | 41.7945 | 1.4397 | 2 | 2 | 19 | 39.26 |
CC1=NC=C(Cl)C(CN)=N1 | Cc1ncc(Cl)c(CN)n1 | false | CCC1CC(C)CCC1C | c1cncnc1 | 157.604 | 39.6704 | 0.89712 | 3 | 1 | 18 | 51.8 |
CC#CC1=NC(=O)N(N)S1 | CC#Cc1nc(=O)n(N)s1 | false | CCCC1CC(C)C(C)C1 | O=c1ncs[nH]1 | 155.182 | 39.0764 | -0.61 | 5 | 1 | 15 | 60.91 |
COS(=O)(=O)CC1NC1C | COS(=O)(=O)CC1NC1C | true | CCC(C)(C)CC1CC1C | C1CN1 | 165.214 | 37.1815 | -0.6771 | 4 | 1 | 21 | 65.31 |
NN=CC1=CC=C(S1)C=C | C=Cc1ccc(C=NN)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.222 | 46.1914 | 1.6837 | 3 | 1 | 18 | 38.38 |
CC1CC1C1=NNC(=O)S1 | CC1CC1c1n[nH]c(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]nc(C2CC2)s1 | 156.21 | 39.2567 | 0.9548 | 3 | 1 | 18 | 45.75 |
CCNS(=O)(=O)NC=NC | CCNS(=O)(=O)NC=NC | true | CCCCC(C)(C)CCC | 165.218 | 40.1482 | -0.9116 | 3 | 2 | 21 | 70.56 | |
C1OCC1NC1=NSN=C1 | c1nsnc1NC1COC1 | false | C1CCC(CC2CCC2)C1 | c1nsnc1NC1COC1 | 157.198 | 38.1387 | 0.3488 | 5 | 1 | 17 | 47.04 |
OC1CNCS(=O)(=O)NC1 | O=S1(=O)CNCC(O)CN1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCCCN1 | 166.202 | 35.799 | -2.1726 | 4 | 3 | 20 | 78.43 |
CC1NN(C2CC12)C(N)=S | CC1NN(C(N)=S)C2CC12 | false | CC(C)C1CC(C)C2CC12 | C1NNC2CC12 | 157.242 | 43.1171 | -0.1728 | 2 | 2 | 21 | 41.29 |
NCCC1=COS(=O)(=O)C1 | NCCC1=COS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 163.198 | 36.6262 | -0.4209 | 4 | 1 | 19 | 69.39 |
CCC12CCC(O1)S2(=O)=O | CCC12CCC(O1)S2(=O)=O | true | CCC12CCC(C1)C2(C)C | O=S1(=O)C2CCC1O2 | 162.21 | 36.0488 | 0.6576 | 3 | 0 | 20 | 43.37 |
NC1C(O)C1CS(N)(=O)=O | NC1C(O)C1CS(N)(=O)=O | true | CC1C(C)C1CC(C)(C)C | C1CC1 | 166.202 | 35.4464 | -2.4071 | 4 | 3 | 20 | 106.41 |
CC1CCN(C)C(=S)N1C | CC1CCN(C)C(=S)N1C | true | CC1CCC(C)C(C)C1C | S=C1NCCCN1 | 158.27 | 47.07 | 0.9271 | 1 | 0 | 24 | 6.48 |
N=C1COC2=CSN=C2N1 | N=C1COc2csnc2N1 | false | CC1CCC2CCCC2C1 | N=C1COc2csnc2N1 | 155.182 | 38.9584 | 0.92467 | 4 | 2 | 15 | 58 |
CC1=C(O)SC(O)=C1CN | Cc1c(O)sc(O)c1CN | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 159.21 | 40.277 | 0.92642 | 4 | 3 | 19 | 66.48 |
CN1CC(=C)C2=C1SC=N2 | C=C1CN(C)c2scnc21 | false | CC1CC(C)C2CCCC12 | C=C1CNc2scnc21 | 152.222 | 44.418 | 1.6061 | 3 | 0 | 18 | 16.13 |
CC(C)=CN1C=NSC1=N | CC(C)=Cn1cnsc1=N | false | CC(C)CC1CCCC1C | N=c1[nH]cns1 | 155.226 | 41.5797 | 1.30477 | 4 | 1 | 19 | 41.67 |
CN1C(=O)SN=C1CC#C | C#CCc1nsc(=O)n1C | false | CCCC1CCC(C)C1C | O=c1[nH]cns1 | 154.194 | 39.892 | 0.0175 | 4 | 0 | 16 | 34.89 |
CCC(=O)NC1=CSC=C1 | CCC(=O)Nc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 155.222 | 43.2397 | 2.0966 | 2 | 1 | 19 | 29.1 |
CC1CCN=C2SNC=C12 | CC1CCN=C2SNC=C21 | false | CC1CCCC2CCCC12 | C1=C2CCCN=C2SN1 | 154.238 | 44.8927 | 1.56 | 3 | 1 | 20 | 24.39 |
CC1=NSC(NC=O)=C1N | Cc1nsc(NC=O)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.198 | 40.9501 | 0.60202 | 4 | 2 | 17 | 68.01 |
CC1=C(COC=C)SN=C1 | C=COCc1sncc1C | false | CCCCC1CCCC1C | c1cnsc1 | 155.222 | 41.837 | 2.11162 | 3 | 0 | 19 | 22.12 |
NC1=C(Cl)C2=C(CC=C2)S1 | Nc1sc2c(c1Cl)C=CC2 | false | CC1CC2CCCC2C1C | C1=Cc2ccsc2C1 | 171.652 | 46.4794 | 2.553 | 2 | 1 | 16 | 26.02 |
CC1NCC1C1=NC=CS1 | CC1NCC1c1nccs1 | false | CC1CCC1C1CCCC1 | c1csc(C2CNC2)n1 | 154.238 | 42.3197 | 1.2184 | 3 | 1 | 20 | 24.92 |
CC(C#N)C1=CC(Cl)=CO1 | CC(C#N)c1cc(Cl)co1 | false | CCC(C)C1CCC(C)C1 | c1ccoc1 | 155.584 | 37.746 | 2.56008 | 2 | 0 | 16 | 36.93 |
O=C1OC(=CS1)C1CCN1 | O=c1oc(C2CCN2)cs1 | false | CC1CCC(C2CCC2)C1 | O=c1oc(C2CCN2)cs1 | 157.194 | 38.2157 | 0.7357 | 4 | 1 | 17 | 42.24 |
CN(C=CC1CN1)C(N)=S | CN(C=CC1CN1)C(N)=S | true | CC(C)C(C)CCC1CC1 | C1CN1 | 157.242 | 45.4791 | -0.3527 | 2 | 2 | 21 | 51.2 |
CCOC1CC2=NSN=C12 | CCOC1Cc2nsnc21 | false | CCCC1CC2CCCC12 | C1Cc2nsnc21 | 156.21 | 37.98 | 1.1718 | 4 | 0 | 18 | 35.01 |
NN=C(CO)C1=NSC=C1 | NN=C(CO)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 157.198 | 39.9242 | -0.2018 | 5 | 2 | 17 | 71.5 |
N=CNCC1CS(=O)(=O)N1 | N=CNCC1CS(=O)(=O)N1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCN1 | 163.202 | 37.4969 | -1.51533 | 3 | 3 | 19 | 82.05 |
CC(=O)C1=C(C)C(N)=CS1 | CC(=O)c1scc(N)c1C | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 155.222 | 43.4729 | 1.84132 | 3 | 1 | 19 | 43.09 |
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