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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=NSC2=C1C1CN1C2 | Nc1nsc2c1C1CN1C2 | false | CC1CCC2CC3CC3C12 | c1nsc2c1C1CN1C2 | 153.21 | 39.6774 | 0.5956 | 4 | 1 | 17 | 41.92 |
CC1OCC2=C1SC(=N)N2 | CC1OCc2[nH]c(=N)sc21 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)COC2 | 156.21 | 37.7284 | 1.14687 | 3 | 2 | 18 | 48.87 |
CC1NC1CCS(O)(=O)=O | CC1NC1CCS(=O)(=O)O | false | CC1CC1CCC(C)(C)C | C1CN1 | 165.214 | 37.4183 | -0.3754 | 3 | 2 | 21 | 76.31 |
CC1=C(CCN)NSC1=O | Cc1c(CCN)[nH]sc1=O | false | CCCC1CCC(C)C1C | O=c1cc[nH]s1 | 158.226 | 42.4351 | 0.24602 | 3 | 2 | 20 | 58.88 |
CC1NCC2(CN2)S1(=O)=O | CC1NCC2(CN2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=S1(=O)CNCC12CN2 | 162.214 | 37.1182 | -1.3501 | 4 | 2 | 20 | 68.11 |
CC(C#N)S(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)C(C)C#N | false | CCC(C)C(C)(C)C(C)C | 159.21 | 38.8088 | 0.84688 | 3 | 0 | 19 | 57.93 | |
CN=C1NC=C(S1)C=NO | CN=c1[nH]cc(C=NO)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.198 | 39.5372 | 0.4148 | 4 | 2 | 17 | 60.74 |
CC1=CC(O)S(=O)(=O)CO1 | CC1=CC(O)S(=O)(=O)CO1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CC=COC1 | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
CN1C(C)=CC(Cl)=C1C#N | Cc1cc(Cl)c(C#N)n1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 154.6 | 39.875 | 1.8586 | 2 | 0 | 17 | 28.72 |
CC1=NSC(C2CO2)=C1O | Cc1nsc(C2CO2)c1O | false | CC1CCC(C2CC2)C1C | c1cc(C2CO2)sn1 | 157.194 | 37.2088 | 1.22842 | 4 | 1 | 17 | 45.65 |
CC#CC1CCN1C(N)=S | CC#CC1CCN1C(N)=S | true | CCCC1CCC1C(C)C | C1CNC1 | 154.238 | 45.3464 | 0.3276 | 1 | 1 | 20 | 29.26 |
NCC=CC#CS(N)(=O)=O | NCC=CC#CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 160.198 | 39.0776 | -1.2493 | 3 | 2 | 18 | 86.18 | |
CCC1NS(=O)(=O)C1CO | CCC1NS(=O)(=O)C1CO | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
S=C1NC2CC2C(N1)C#N | N#CC1NC(=S)NC2CC12 | false | CCC1CC(C)CC2CC12 | S=C1NCC2CC2N1 | 153.21 | 40.1654 | -0.25522 | 2 | 2 | 17 | 47.85 |
O=CC12CN1C(=S)NNC2 | O=CC12CNNC(=S)N1C2 | false | CCC12CCCC(C)C1C2 | S=C1NNCC2CN12 | 157.198 | 39.2374 | -1.3676 | 3 | 2 | 17 | 44.14 |
C=CCN1C(=N)SNC1=O | C=CCn1c(=O)[nH]sc1=N | false | CCCC1C(C)CCC1C | N=c1[nH]c(=O)[nH]s1 | 157.198 | 38.9814 | -0.09663 | 4 | 2 | 17 | 61.64 |
C(C1CNC1)C1=NSC=C1 | c1cc(CC2CNC2)ns1 | false | C1CCC(CC2CCC2)C1 | c1cc(CC2CNC2)ns1 | 154.238 | 42.1777 | 0.905 | 3 | 1 | 20 | 24.92 |
O=C1NC2=C(CC3CC23)S1 | O=c1[nH]c2c(s1)CC1CC21 | false | CC1CC2CC3CC3C2C1 | O=c1[nH]c2c(s1)CC1CC21 | 153.206 | 39.4917 | 1.096 | 2 | 1 | 17 | 32.86 |
CC1CNCS(=O)(=O)NO1 | CC1CNCS(=O)(=O)NO1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCCON1 | 166.202 | 35.4722 | -1.2134 | 4 | 2 | 20 | 67.43 |
CCCNCC1=CC=CS1 | CCCNCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.266 | 46.3167 | 2.2477 | 2 | 1 | 23 | 12.03 |
CCC(C)OC1=NN=CS1 | CCC(C)Oc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 158.226 | 40.29 | 1.7154 | 4 | 0 | 20 | 35.01 |
CC=C1CC2OC2S1(=O)=O | CC=C1CC2OC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | C=C1CC2OC2S1(=O)=O | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 46.67 |
CC1=CC(C)=C(NC=O)S1 | Cc1cc(C)c(NC=O)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 155.222 | 43.4797 | 1.93324 | 2 | 1 | 19 | 29.1 |
O=S1(=O)CC2CC1C=NN2 | O=S1(=O)CC2CC1C=NN2 | true | CC1(C)CC2CCCC1C2 | O=S1(=O)CC2CC1C=NN2 | 160.198 | 37.6075 | -0.8689 | 4 | 1 | 18 | 58.53 |
NN1C2CNCC2S1(=O)=O | NN1C2CNCC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)NC2CNCC21 | 163.202 | 35.3919 | -2.1541 | 4 | 2 | 19 | 75.43 |
N#CCNCC1=CSC=C1 | N#CCNCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 152.222 | 41.6387 | 1.36128 | 3 | 1 | 18 | 35.82 |
C=C1OS(=O)(=O)CC1C=O | C=C1OS(=O)(=O)CC1C=O | true | CCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)O1 | 162.166 | 33.5658 | -0.3248 | 4 | 0 | 16 | 60.44 |
OC1CCC2=C1NC=C2Cl | OC1CCc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | c1cc2c([nH]1)CCC2 | 157.6 | 39.0835 | 1.6477 | 1 | 2 | 18 | 36.02 |
CC1=CC(=NO1)S(N)(=O)=O | Cc1cc(S(N)(=O)=O)no1 | false | CC1CCC(C(C)(C)C)C1 | c1cnoc1 | 162.17 | 32.6132 | -0.36958 | 4 | 1 | 16 | 86.19 |
O=CC=CNC1=NSC=C1 | O=CC=CNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 154.194 | 40.9407 | 1.2676 | 4 | 1 | 16 | 41.99 |
CC(C)C1=NSC(=O)N1C | CC(C)c1nsc(=O)n1C | false | CC(C)C1CCC(C)C1C | O=c1[nH]cns1 | 158.226 | 41.444 | 0.9652 | 4 | 0 | 20 | 34.89 |
C=NNS(=O)(=O)CCC=O | C=NNS(=O)(=O)CCC=O | true | CCCCC(C)(C)CCC | 164.186 | 37.1525 | -0.8896 | 4 | 1 | 18 | 75.6 | |
CNC(=S)NC(=O)CCN | CNC(=S)NC(=O)CCN | true | CCCC(C)CC(C)CC | 161.23 | 43.4718 | -1.0443 | 3 | 3 | 21 | 67.15 | |
CC1C=C(C)S(=O)(=O)C1=C | C=C1C(C)C=C(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CC=CS1(=O)=O | 158.222 | 40.9808 | 1.4684 | 2 | 0 | 20 | 34.14 |
C#CCCCC1=CN=NS1 | C#CCCCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 152.222 | 41.68 | 1.494 | 3 | 0 | 18 | 25.78 |
O=C1CC2=C(CN1)SN=N2 | O=C1Cc2nnsc2CN1 | false | CC1CCC2CCCC2C1 | O=C1Cc2nnsc2CN1 | 155.182 | 35.4597 | -0.2896 | 4 | 1 | 15 | 54.88 |
CNN=CCS(=O)(=O)CO | CNN=CCS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 166.202 | 38.4243 | -1.4438 | 5 | 2 | 20 | 78.76 | |
CC1=CC(CN)=NS1(=O)=O | CC1=CC(CN)=NS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CC=N1 | 160.198 | 39.1662 | -0.3667 | 3 | 1 | 18 | 72.52 |
CC(=O)C1=C(C=CS1)C#N | CC(=O)c1sccc1C#N | false | CCC1CCCC1C(C)C | c1ccsc1 | 151.19 | 39.0385 | 1.82238 | 3 | 0 | 15 | 40.86 |
NS(=O)(=O)C=C(CO)C#C | C#CC(=CS(N)(=O)=O)CO | false | CCC(CC)CC(C)(C)C | 161.182 | 37.109 | -1.2157 | 3 | 2 | 17 | 80.39 | |
CC1(CN1N=C)S(C)(=O)=O | C=NN1CC1(C)S(C)(=O)=O | false | CCC1CC1(C)C(C)(C)C | C1CN1 | 162.214 | 39.5038 | -0.3216 | 4 | 0 | 20 | 49.51 |
CC(N)C1NS(=O)(=O)C1O | CC(N)C1NS(=O)(=O)C1O | true | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCN1 | 166.202 | 35.4997 | -2.0464 | 4 | 3 | 20 | 92.42 |
CC(C)N1C=C(C)C(Cl)=C1 | Cc1cn(C(C)C)cc1Cl | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 157.644 | 44.564 | 3.03082 | 1 | 0 | 22 | 4.93 |
CC1=C(C=CNN)C=NS1 | Cc1sncc1C=CNN | false | CCCCC1CCCC1C | c1cnsc1 | 155.226 | 43.2081 | 0.88552 | 4 | 2 | 19 | 50.94 |
C=C1OC(=C)S(=O)(=O)C=C1 | C=C1C=CS(=O)(=O)C(=C)O1 | false | CC1CCC(C)(C)C(C)C1 | C=C1C=CS(=O)(=O)C(=C)O1 | 158.178 | 37.4248 | 0.93 | 3 | 0 | 16 | 43.37 |
CC1CN2C(=O)SC=C2O1 | CC1Cn2c(csc2=O)O1 | false | CC1CC2CCC(C)C2C1 | O=c1scc2n1CCO2 | 157.194 | 38.669 | 0.6907 | 4 | 0 | 17 | 31.23 |
CCC(N)CC1=CC=CS1 | CCC(N)Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 155.266 | 46.2894 | 2.0279 | 2 | 1 | 23 | 26.02 |
OC1=CC=NC2=CSC=C12 | Oc1ccnc2cscc12 | false | CC1CCCC2CCCC12 | c1cnc2cscc2c1 | 151.19 | 41.2848 | 2.0019 | 3 | 1 | 15 | 33.12 |
CCC1=C(OC=C1Cl)C#N | CCc1c(Cl)coc1C#N | false | CCC1CCC(C)C1CC | c1ccoc1 | 155.584 | 37.811 | 2.36708 | 2 | 0 | 16 | 36.93 |
OC1(CC1)S(=O)(=O)NC=C | C=CNS(=O)(=O)C1(O)CC1 | false | CCCC(C)(C)C1(C)CC1 | C1CC1 | 163.198 | 36.4363 | -0.4683 | 3 | 2 | 19 | 66.4 |
CC(C)(N)C1=C(Cl)C=CN1 | CC(C)(N)c1[nH]ccc1Cl | false | CC1CCCC1C(C)(C)C | c1cc[nH]c1 | 158.632 | 43.0161 | 1.8619 | 1 | 2 | 21 | 41.81 |
O=S1(=O)NCCCNC=C1 | O=S1(=O)C=CNCCCN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CNCCCN1 | 162.214 | 38.6822 | -0.6297 | 3 | 2 | 20 | 58.2 |
C=C1NC(=N)CS(=O)(=O)N1 | C=C1NC(=N)CS(=O)(=O)N1 | true | CC1CC(C)CC(C)(C)C1 | C=C1NC(=N)CS(=O)(=O)N1 | 161.186 | 36.9249 | -1.04253 | 3 | 3 | 17 | 82.05 |
CC1CC(C1O)S(O)(=O)=O | CC1CC(S(=O)(=O)O)C1O | false | CC1CC(C(C)(C)C)C1C | C1CCC1 | 166.198 | 35.1244 | -0.3565 | 3 | 2 | 20 | 74.6 |
O1C=C(C=N1)C1=NN=CS1 | c1nnc(-c2cnoc2)s1 | false | C1CCC(C2CCCC2)C1 | c1nnc(-c2cnoc2)s1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
O=S1(=O)NOCC2CC1C2 | O=S1(=O)NOCC2CC1C2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)NOCC2CC1C2 | 163.198 | 34.5195 | -0.3704 | 3 | 1 | 19 | 55.4 |
CN(CC(C)=O)NC(N)=S | CC(=O)CN(C)NC(N)=S | false | CC(C)CC(C)CC(C)C | 161.23 | 43.2321 | -0.7446 | 3 | 2 | 21 | 58.36 | |
CC(=C)C1=NC(CO)=CS1 | C=C(C)c1nc(CO)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 155.222 | 42.7448 | 1.6685 | 3 | 1 | 19 | 33.12 |
O=S1(=O)CCC(N1)=CC#N | N#CC=C1CCS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | C=C1CCS(=O)(=O)N1 | 158.182 | 35.2355 | -0.28302 | 3 | 1 | 16 | 69.96 |
CC1=CC=CNC(=S)N1O | CC1=CC=CNC(=S)N1O | true | CC1CCCCC(C)C1C | S=C1NC=CC=CN1 | 156.21 | 42.2562 | 0.9832 | 2 | 2 | 18 | 35.5 |
NC1=CC2=C(S1)C=CC2O | Nc1cc2c(s1)C=CC2O | false | CC1CC2CCC(C)C2C1 | C1=Cc2sccc2C1 | 153.206 | 42.7252 | 1.3905 | 3 | 2 | 17 | 46.25 |
C=CC1=C2SC=CC2=CN1 | C=Cc1[nH]cc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2c[nH]cc2s1 | 149.218 | 46.2667 | 2.8724 | 1 | 1 | 17 | 15.79 |
CC1=NSC(=N1)C(C)(C)O | Cc1nsc(C(C)(C)O)n1 | false | CC1CCC(C(C)(C)C)C1 | c1ncsn1 | 158.226 | 39.8908 | 1.07392 | 4 | 1 | 20 | 46.01 |
OS(=O)(=O)C1CN2CC1C2 | O=S(=O)(O)C1CN2CC1C2 | false | CC(C)(C)C1CC2CC1C2 | C1CN2CC1C2 | 163.198 | 35.2666 | -0.8118 | 3 | 1 | 19 | 57.61 |
CCS(=O)(=O)CNNC=O | CCS(=O)(=O)CNNC=O | true | CCCCCC(C)(C)CC | 166.202 | 36.6632 | -1.3708 | 4 | 2 | 20 | 75.27 | |
O=C1SN=NN1CC1CC1 | O=c1snnn1CC1CC1 | false | CC1CCCC1CC1CC1 | O=c1snnn1CC1CC1 | 157.198 | 36.893 | 0.1098 | 5 | 0 | 17 | 47.78 |
O=C1SN=C2CC3CC3N12 | O=c1snc2n1C1CC1C2 | false | CC1CCC2CC3CC3C12 | O=c1snc2n1C1CC1C2 | 154.194 | 37.222 | 0.4219 | 4 | 0 | 16 | 34.89 |
CC1=NC(=O)C(Cl)=CN=C1 | Cc1cncc(Cl)c(=O)n1 | false | CC1CCCC(C)C(C)C1 | O=c1ccnccn1 | 156.572 | 38.049 | 0.79862 | 3 | 0 | 15 | 42.85 |
CCC(=O)N1C=CSC1=O | CCC(=O)n1ccsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ccs1 | 157.194 | 39.4965 | 0.96 | 4 | 0 | 17 | 39.07 |
O=C1COCC2=C1N=CS2 | O=C1COCc2scnc21 | false | CC1CCCC2CCCC12 | O=C1COCc2scnc21 | 155.178 | 36.1005 | 0.856 | 4 | 0 | 15 | 39.19 |
ClC1=CC(Cl)=C2CCC2=C1 | Clc1cc(Cl)c2c(c1)CC2 | false | CC1CC(C)C2CCC2C1 | c1ccc2c(c1)CC2 | 173.042 | 43.87 | 3.092 | 0 | 0 | 16 | 0 |
CC(N)C1=CN=NC=C1Cl | CC(N)c1cnncc1Cl | false | CC(C)C1CCCCC1C | c1ccnnc1 | 157.604 | 39.6444 | 1.1497 | 3 | 1 | 18 | 51.8 |
NCC(CN)C1=NSC=C1 | NCC(CN)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 157.242 | 42.9638 | 0.1441 | 4 | 2 | 21 | 64.93 |
NC1=C2C=C(O)NC2=CS1 | Nc1scc2[nH]c(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2cscc2[nH]1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
C=CC1CN1S(=O)(=O)C#C | C#CS(=O)(=O)N1CC1C=C | false | CCC1CC1C(C)(C)CC | C1CN1 | 157.194 | 38.4438 | -0.2229 | 2 | 0 | 17 | 37.15 |
NS(=O)(=O)C1=CC=NC1=O | NS(=O)(=O)C1=CC=NC1=O | true | CC1CCCC1C(C)(C)C | O=C1C=CC=N1 | 160.154 | 34.6892 | -1.2302 | 3 | 1 | 14 | 89.59 |
CC(C=O)=CC1=NSN=N1 | CC(C=O)=Cc1nnsn1 | false | CCC(C)CC1CCCC1 | c1nnsn1 | 155.182 | 37.419 | 0.5353 | 5 | 0 | 15 | 55.74 |
COS(=O)(=O)C(C=O)C#C | C#CC(C=O)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 162.166 | 34.6138 | -0.8367 | 4 | 0 | 16 | 60.44 | |
CN1CC(C)=NNS1(=O)=O | CC1=NNS(=O)(=O)N(C)C1 | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)NCC=NN1 | 163.202 | 37.7945 | -0.8579 | 3 | 1 | 19 | 61.77 |
CC1ONC(=S)NC1(C)C | CC1ONC(=S)NC1(C)C | true | CC1CCC(C)C(C)(C)C1 | S=C1NCCON1 | 160.242 | 43.4954 | 0.5628 | 2 | 2 | 22 | 33.29 |
CC(=N)NC1=CSC(N)=C1 | CC(=N)Nc1csc(N)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.226 | 45.7548 | 1.73937 | 3 | 3 | 19 | 61.9 |
CC1(C)COC1S(N)(=O)=O | CC1(C)COC1S(N)(=O)=O | true | CC(C)(C)C1CCC1(C)C | C1COC1 | 165.214 | 36.6282 | -0.3426 | 3 | 1 | 21 | 69.39 |
ON=C1C=CC(Cl)=CN=C1 | ON=c1ccc(Cl)cnc1 | false | CCC1CCCC(C)CC1 | N=c1ccccnc1 | 156.572 | 36.5965 | 1.0249 | 3 | 1 | 15 | 45.48 |
CCN1N=CC(Cl)=C1CO | CCn1ncc(Cl)c1CO | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 160.604 | 38.8338 | 1.0487 | 3 | 1 | 19 | 38.05 |
CC1C2CS(=O)(=O)CC1N2 | CC1C2CS(=O)(=O)CC1N2 | true | CC1C2CC1CC(C)(C)C2 | O=S1(=O)CC2CC(C1)N2 | 161.226 | 38.5295 | -0.6087 | 3 | 1 | 21 | 46.17 |
CC1(C)CN1NS(N)(=O)=O | CC1(C)CN1NS(N)(=O)=O | true | CC(C)(C)CC1CC1(C)C | C1CN1 | 165.218 | 37.0279 | -1.2113 | 3 | 2 | 21 | 75.2 |
NS(=O)(=O)C1(CCO1)C=C | C=CC1(S(N)(=O)=O)CCO1 | false | CCC1(C(C)(C)C)CCC1 | C1COC1 | 163.198 | 36.6042 | -0.4225 | 3 | 1 | 19 | 69.39 |
CC(C)(NC(N)=S)C=NO | CC(C)(C=NO)NC(N)=S | false | CCCC(C)(C)CC(C)C | 161.23 | 44.2786 | 0.0582 | 3 | 3 | 21 | 70.64 | |
CN1CC(=O)CN1C(N)=S | CN1CC(=O)CN1C(N)=S | true | CC1CC(C)C(C(C)C)C1 | O=C1CNNC1 | 159.214 | 41.1284 | -1.0385 | 3 | 1 | 19 | 49.57 |
ON=CC#CC1=NN=CS1 | ON=CC#Cc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 153.166 | 37.0655 | 0.3496 | 5 | 1 | 13 | 58.37 |
CCC1=C(C)SC(CN)=N1 | CCc1nc(CN)sc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.254 | 44.1204 | 1.47262 | 3 | 1 | 22 | 38.91 |
NS(=O)(=O)N1C2CCCC12 | NS(=O)(=O)N1C2CCCC21 | false | CC(C)(C)C1C2CCCC21 | C1CC2NC2C1 | 162.214 | 36.3732 | -0.5734 | 2 | 1 | 20 | 63.17 |
O=C1C=CNC(=S)NN=C1 | O=C1C=CNC(=S)NN=C1 | true | CC1CCCC(C)CCC1 | O=C1C=CNC(=S)NN=C1 | 155.182 | 41.5084 | -0.4673 | 3 | 2 | 15 | 53.49 |
NS(=O)(=O)NC=CC1CC1 | NS(=O)(=O)NC=CC1CC1 | true | CC(C)(C)CCCC1CC1 | C1CC1 | 162.214 | 38.1069 | -0.2968 | 2 | 2 | 20 | 72.19 |
COCC1=NC=C(CO)S1 | COCc1ncc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 159.21 | 38.7498 | 0.7818 | 4 | 1 | 19 | 42.35 |
CN(C)C=CS(=O)(=O)NO | CN(C)C=CS(=O)(=O)NO | true | CCC(C)(C)CCC(C)C | 166.202 | 36.669 | -0.6722 | 4 | 2 | 20 | 69.64 | |
COCC1=CCS(=O)(=O)O1 | COCC1=CCS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 164.182 | 34.8308 | -0.1233 | 4 | 0 | 18 | 52.6 |
C=C1CCC2(CN2)S1(=O)=O | C=C1CCC2(CN2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | C=C1CCC2(CN2)S1(=O)=O | 159.21 | 38.0275 | 0.0082 | 3 | 1 | 19 | 56.08 |
CC(N)CNS(=O)(=O)C#C | C#CS(=O)(=O)NCC(C)N | false | CCC(C)(C)CCC(C)C | 162.214 | 39.4049 | -1.1563 | 3 | 2 | 20 | 72.19 | |
ON=CC1=CN=C(S1)C=C | C=Cc1ncc(C=NO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.194 | 41.5855 | 1.5942 | 4 | 1 | 16 | 45.48 |
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