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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1CC2CC1NNS(=O)(=O)CN2 | NC1CC2CC1NNS(=O)(=O)CN2 | true | CC1CC2CCC(C)(C)CCC1C2 | O=S1(=O)CNC2CCC(C2)NN1 | 206.271 | 47.9793 | -2.1706 | 5 | 4 | 27 | 96.25 |
O=S1(=O)C2CCNCC3C=CC1C23 | O=S1(=O)C2C=CC3CNCCC1C32 | false | CC1(C)C2CCCCC3CCC1C32 | O=S1(=O)C2C=CC3CNCCC1C32 | 199.275 | 50.1025 | -0.0525 | 3 | 1 | 26 | 46.17 |
NC1=C(C2COC2)S(=O)(=O)NC1=N | N=C1NS(=O)(=O)C(C2COC2)=C1N | false | CC1CC(C)(C)C(C2CCC2)C1C | N=C1C=C(C2COC2)S(=O)(=O)N1 | 203.223 | 45.3046 | -1.28663 | 5 | 3 | 22 | 105.27 |
ClC1=C2C3C=CC(N2OC1=O)C3=C | C=C1C2C=CC1n1oc(=O)c(Cl)c12 | false | CC1CC2C3CCC(C3C)C2C1C | C=C1C2C=CC1n1oc(=O)cc12 | 195.605 | 48.036 | 1.859 | 3 | 0 | 19 | 35.14 |
CC12COC1C(=C)OC1=C2SC=N1 | C=C1Oc2ncsc2C2(C)COC12 | false | CC1CC2CCCC2C2(C)CCC12 | C=C1Oc2ncsc2C2COC12 | 195.243 | 48.974 | 1.7057 | 4 | 0 | 22 | 31.35 |
CCCC1CC2=CSC(N)=C2C1N | CCCC1Cc2csc(N)c2C1N | false | CCCC1CC2CCC(C)C2C1C | c1scc2c1CCC2 | 196.319 | 57.7618 | 2.3025 | 3 | 2 | 29 | 52.04 |
CCON=CN(CS(C)(=O)=O)N=C | C=NN(C=NOCC)CS(C)(=O)=O | false | CCCCCC(CC)CC(C)(C)C | 207.255 | 51.2168 | -0.1141 | 5 | 0 | 26 | 71.33 | |
COC(=C)CC1=NC2=C(N1)C=NS2 | C=C(Cc1nc2sncc2[nH]1)OC | false | CCC(C)CC1CC2CCCC2C1 | c1nc2sncc2[nH]1 | 195.247 | 51.6187 | 1.722 | 4 | 1 | 22 | 50.8 |
CC1CCC2CS(=O)(=O)NOC1O2 | CC1CCC2CS(=O)(=O)NOC1O2 | true | CC1CCC2CC1CCC(C)(C)C2 | O=S1(=O)CC2CCCC(ON1)O2 | 207.251 | 45.0665 | -0.0078 | 4 | 1 | 26 | 64.63 |
C=C1ON2C=NSC2=NC11CCC1 | C=C1ON2C=NSC2=NC12CCC2 | false | CC1CC2CCCC2CC12CCC2 | C=C1ON2C=NSC2=NC12CCC2 | 195.247 | 52.164 | 1.7161 | 5 | 0 | 22 | 37.19 |
CNS(=O)(=O)C(=O)C=C(C)C(C)O | CNS(=O)(=O)C(=O)C=C(C)C(C)O | true | CCC(C)(C)C(C)CC(C)C(C)C | 207.251 | 48.4243 | -0.6107 | 4 | 2 | 26 | 83.47 | |
N=C1SNC2=C1C1CNC2C2CN12 | N=c1s[nH]c2c1C1CNC2C2CN12 | false | CC1CCC2C3CCC(C4CC34)C12 | N=c1s[nH]c2c1C1CNC2C2CN12 | 194.263 | 48.5031 | -0.06113 | 4 | 3 | 23 | 54.68 |
C=CN1C(=C)CNCCNNC1=S | C=CN1C(=C)CNCCNNC1=S | true | CCC1C(C)CCCCCCC1C | C=C1CNCCNNC(=S)N1 | 198.295 | 57.7821 | -0.0721 | 3 | 3 | 27 | 39.33 |
CC1OC(CC2=NSC=N2)ON=C1 | CC1C=NOC(Cc2ncsn2)O1 | false | CC1CCCC(CC2CCCC2)C1 | C1=NOC(Cc2ncsn2)OC1 | 199.235 | 47.525 | 0.8278 | 6 | 0 | 22 | 56.6 |
CNCCOCCOC1=NC=NS1 | CNCCOCCOc1ncns1 | false | CCCCCCCCC1CCCC1 | c1ncsn1 | 203.267 | 50.1497 | 0.1529 | 6 | 1 | 26 | 56.27 |
CCN1CC2(C1)NCC1=C2C=CS1 | CCN1CC2(C1)NCc1sccc12 | false | CCC1CC2(CCC3CCCC32)C1 | c1cc2c(s1)CNC21CNC1 | 194.303 | 54.9507 | 1.3821 | 3 | 1 | 27 | 15.27 |
CN1N(O)C(=N)C2=C1SC(=C2)C#N | Cn1c2sc(C#N)cc2c(=N)n1O | false | CCC1CC2C(C)C(C)C(C)C2C1 | N=c1[nH][nH]c2sccc12 | 194.219 | 46.5402 | 0.62975 | 6 | 2 | 19 | 77.73 |
O=S1(=O)CC2C3C2C2C1CC1C3N21 | O=S1(=O)CC2C3C2C2C1CC1C3N12 | false | CC1(C)CC2C3C4C5CC1C(C54)C23 | O=S1(=O)CC2C3C2C2C1CC1C3N12 | 197.259 | 45.8648 | -0.5157 | 3 | 0 | 24 | 37.15 |
C=CC=CNS(=O)(=O)C1=COCO1 | C=CC=CNS(=O)(=O)C1=COCO1 | true | CCCCCC(C)(C)C1CCCC1 | C1=COCO1 | 203.219 | 46.5125 | 0.4087 | 4 | 1 | 22 | 64.63 |
CN=C(NS(=O)(=O)C=CN)C(O)=O | CN=C(NS(=O)(=O)C=CN)C(=O)O | false | CCCC(C)(C)CC(CC)C(C)C | 207.211 | 46.3777 | -1.5514 | 5 | 3 | 22 | 121.85 | |
CCCC1(C2OCOC12)S(N)(=O)=O | CCCC1(S(N)(=O)=O)C2OCOC21 | false | CCCC1(C(C)(C)C)C2CCCC21 | C1OC2CC2O1 | 207.251 | 45.3592 | -0.4311 | 4 | 1 | 26 | 78.62 |
CCC1=C(SC=C1C1CC1O)C#C | C#Cc1scc(C2CC2O)c1CC | false | CCC1CCC(C2CC2C)C1CC | c1cc(C2CC2)cs1 | 192.283 | 54.9968 | 2.14 | 2 | 1 | 25 | 20.23 |
CN(C)N=CS(=O)(=O)NC(=C)CN | C=C(CN)NS(=O)(=O)C=NN(C)C | false | CCC(C)CC(C)(C)CCC(C)C | 206.271 | 52.4289 | -1.1169 | 5 | 2 | 27 | 87.79 | |
CCS(=O)(=O)C1CCC1C(C)OC | CCS(=O)(=O)C1CCC1C(C)OC | true | CCC(C)C1CCC1C(C)(C)CC | C1CCC1 | 206.307 | 52.4438 | 1.2346 | 3 | 0 | 31 | 43.37 |
OC1=C2OCC(=N)N2C2=C1N=CS2 | N=C1COc2c(O)c3ncsc3n21 | false | CC1CCC2C(C)C3CCCC3C12 | N=C1COc2cc3ncsc3n21 | 195.203 | 47.8945 | 1.02117 | 6 | 2 | 18 | 71.13 |
CC1=CSC(=C1)C1=NN=CC1(C)N | Cc1csc(C2=NN=CC2(C)N)c1 | false | CC1CCC(C2CCCC2(C)C)C1 | C1=NN=C(c2cccs2)C1 | 193.275 | 56.6774 | 1.56242 | 4 | 1 | 24 | 50.74 |
CC1(ON=CNC2=NSC=C12)C=C | C=CC1(C)ON=CNc2nscc21 | false | CCC1(C)CCCCC2CCCC21 | C1=NOCc2csnc2N1 | 195.247 | 52.8627 | 1.9297 | 5 | 1 | 22 | 46.51 |
CNNC(=S)NCC(=O)C#CC=C | C=CC#CC(=O)CNC(=S)NNC | false | CCCCC(C)CCC(C)CCC | 197.263 | 55.7761 | -0.6566 | 3 | 3 | 24 | 53.16 | |
O=S1(=O)CCC23COC(C2)C=C1C3 | O=S1(=O)CCC23COC(C=C1C2)C3 | false | CC1(C)CCC23CCC(CC1C2)C3 | O=S1(=O)CCC23COC(C=C1C2)C3 | 200.259 | 47.8938 | 0.8678 | 3 | 0 | 25 | 43.37 |
NC(=N)C1=C(N)CCC2=C1SN=C2 | N=C(N)C1=C(N)CCc2cnsc21 | false | CC(C)C1C(C)CCC2CCCC21 | C1=Cc2sncc2CC1 | 194.263 | 53.4565 | 0.69507 | 4 | 3 | 23 | 88.78 |
CC1=CN2C(C)=NC(C#C)C2=C1Cl | C#CC1N=C(C)n2cc(C)c(Cl)c21 | false | CCC1CC(C)C2CC(C)C(C)C12 | C1=NCc2cccn21 | 192.649 | 54.26 | 2.40432 | 2 | 0 | 22 | 17.29 |
NN=C1CC(CS(O)(=O)=O)CC=C1 | NN=C1C=CCC(CS(=O)(=O)O)C1 | false | CCC1CCCC(CC(C)(C)C)C1 | N=C1C=CCCC1 | 204.251 | 49.902 | 0.1551 | 4 | 2 | 25 | 92.75 |
CC(C)N(C)C1=C(Cl)C(C=O)=CO1 | CC(C)N(C)c1occ(C=O)c1Cl | false | CCC1CCC(C(C)C(C)C)C1C | c1ccoc1 | 201.653 | 52.6445 | 2.5901 | 3 | 0 | 25 | 33.45 |
N=C1CC2COC2C2=C(N1)SC=N2 | N=C1CC2COC2c2ncsc2N1 | false | CC1CC2CCCC2C2CCC2C1 | N=C1CC2COC2c2ncsc2N1 | 195.247 | 50.2634 | 1.62347 | 4 | 2 | 22 | 58 |
NC1=C2N=C(SC2=CO1)C(O)C=O | Nc1occ2sc(C(O)C=O)nc12 | false | CCC(C)C1CC2CCC(C)C2C1 | c1nc2cocc2s1 | 198.203 | 47.3222 | 0.7038 | 6 | 2 | 19 | 89.35 |
O=S1(=O)CC2COCC(O2)C2CC12 | O=S1(=O)CC2COCC(O2)C2CC21 | false | CC1(C)CC2CCCC(C2)C2CC21 | O=S1(=O)CC2COCC(O2)C2CC21 | 204.247 | 45.1618 | -0.4127 | 4 | 0 | 25 | 52.6 |
CCC(=C)N1C=NS(=O)(=O)NC1=C | C=C(CC)N1C=NS(=O)(=O)NC1=C | false | CCC(C)C1CCC(C)(C)CC1C | C=C1NC=NS(=O)(=O)N1 | 201.251 | 50.9575 | 0.5596 | 3 | 1 | 24 | 61.77 |
CCC(=O)N=C1SC=CN1N1CC1 | CCC(=O)N=c1sccn1N1CC1 | false | CCC(C)CC1CCCC1C1CC1 | N=c1sccn1N1CC1 | 197.263 | 51.121 | 0.3385 | 4 | 0 | 24 | 37.37 |
C1C2CC=CCC3=C(SC=C3)C1N2 | C1=CCC2CC(N2)c2sccc2C1 | false | C1CCC2CCCC2C2CC(C1)C2 | C1=CCC2CC(N2)c2sccc2C1 | 191.299 | 56.0617 | 2.6535 | 2 | 1 | 26 | 12.03 |
COC(=C)C1=NN=NC(C#N)=C1Cl | C=C(OC)c1nnnc(C#N)c1Cl | false | CCC(C)C1CCCC(CC)C1C | c1cnnnc1 | 196.597 | 45.595 | 1.01378 | 5 | 0 | 18 | 71.69 |
CCC1COS(=O)(=O)C(O)C2OC12 | CCC1COS(=O)(=O)C(O)C2OC12 | true | CCC1CCC(C)(C)C(C)C2CC12 | O=S1(=O)CC2OC2CCO1 | 208.235 | 43.3206 | -0.5416 | 5 | 1 | 25 | 76.13 |
CON=C1NS(=O)(=O)C(CC=O)=C1 | CON=C1C=C(CC=O)S(=O)(=O)N1 | false | CCCC1CC(CCC)C(C)(C)C1 | N=C1C=CS(=O)(=O)N1 | 204.207 | 45.2635 | -0.6478 | 5 | 1 | 21 | 84.83 |
CCCC1=CCN=C1N(O)C(N)=S | CCCC1=CCN=C1N(O)C(N)=S | true | CCCC1CCCC1C(C)C(C)C | C1=CCN=C1 | 199.279 | 55.7039 | 1.0598 | 3 | 2 | 26 | 61.85 |
CN(CC(C)=C)C1=NC(CN)=CS1 | C=C(C)CN(C)c1nc(CN)cs1 | false | CCC1CCC(C(C)CC(C)C)C1 | c1cscn1 | 197.307 | 58.0894 | 1.6141 | 4 | 1 | 28 | 42.15 |
O=S1(=O)CN2C(CCN=C2C#N)=N1 | N#CC1=NCCC2=NS(=O)(=O)CN12 | false | CCC1CCCC2CC(C)(C)CC12 | O=S1(=O)CN2C=NCCC2=N1 | 198.207 | 45.5928 | -0.68642 | 5 | 0 | 19 | 85.89 |
OCC(C#N)N1CC(CO)NC1=S | N#CC(CO)N1CC(CO)NC1=S | false | CCC1CC(C)C(C(CC)CC)C1 | S=C1NCCN1 | 201.251 | 49.8003 | -1.57812 | 4 | 3 | 24 | 79.52 |
CC(C=CCO)C(C)C1=NN=CS1 | CC(C=CCO)C(C)c1nncs1 | false | CCCCC(C)C(C)C1CCCC1 | c1nncs1 | 198.291 | 53.7138 | 1.8262 | 4 | 1 | 27 | 46.01 |
OC(C(CC=C)C=C)C1=CN=NS1 | C=CCC(C=C)C(O)c1cnns1 | false | CCCC(CC)C(C)C1CCCC1 | c1csnn1 | 196.275 | 53.3698 | 1.9498 | 4 | 1 | 25 | 46.01 |
NS(=O)(=O)N1C(C=O)C(=O)CC1=N | N=C1CC(=O)C(C=O)N1S(N)(=O)=O | false | CCC1C(C)CC(C)C1C(C)(C)C | N=C1CC(=O)CN1 | 205.195 | 42.1489 | -1.99053 | 5 | 2 | 20 | 121.39 |
NS(=O)(=O)C1=CC2(CN(C2)C1)C=C | C=CC12C=C(S(N)(=O)=O)CN(C1)C2 | false | CCC12CC(CC(C(C)(C)C)C1)C2 | C1=CC2CN(C1)C2 | 200.263 | 50.2602 | -0.3396 | 3 | 1 | 25 | 63.4 |
NCC(O)C1NN=CC2=C1SN=C2 | NCC(O)C1NN=Cc2cnsc21 | false | CCC(C)C1CCCC2CCCC21 | C1=NNCc2sncc21 | 198.251 | 50.6459 | -0.5591 | 6 | 3 | 23 | 83.53 |
NC1C=CC23CC=CC12NC(=S)N3 | NC1C=CC23CC=CC12NC(=S)N3 | true | CC1CC23CCCC2(C1)C(C)CC3 | S=C1NC23C=CCC2(C=CC3)N1 | 193.275 | 55.2038 | -0.2013 | 2 | 3 | 24 | 50.08 |
CC1C2C(=O)C(=O)C1(C)OS2(=O)=O | CC1C2C(=O)C(=O)C1(C)OS2(=O)=O | true | CC1C2C(C)C(C)(CC2(C)C)C1C | O=C1C(=O)C2CC1OS2(=O)=O | 204.203 | 41.3758 | -0.7384 | 5 | 0 | 21 | 77.51 |
CC1CC#CCC2=NC(SN2)=NO1 | CC1CC#CCC2=NC(=NO1)SN2 | false | CC1CCCCC2CCC(CC1)C2 | C1#CCC2=NC(=NOCC1)SN2 | 195.247 | 53.1537 | 1.1096 | 5 | 1 | 22 | 45.98 |
COC1C2CS(=O)(=O)OC1C(=C)O2 | C=C1OC2CS(=O)(=O)OC1C2OC | false | CCC1C2CC(C)C1CC(C)(C)C2 | C=C1OC2CC1OS(=O)(=O)C2 | 206.219 | 43.4698 | -0.3575 | 5 | 0 | 23 | 61.83 |
CC1CC11OC(=N)NC(=S)NC1=N | CC1CC12OC(=N)NC(=S)NC2=N | false | CC1CC(C)CC2(CC2C)C(C)C1 | N=C1NC(=S)NC(=N)C2(CC2)O1 | 198.251 | 51.9198 | 0.17134 | 4 | 4 | 23 | 80.99 |
O=CNC1=NC2=C(N=NS2)C2CC12 | O=CNC1=Nc2snnc2C2CC12 | false | CCCC1CC2CCCC2C2CC12 | C1=Nc2snnc2C2CC12 | 194.219 | 47.0517 | 0.4312 | 5 | 1 | 19 | 67.24 |
CN(C)C1(COC1)C1=CSN=C1N | CN(C)C1(c2csnc2N)COC1 | false | CC1CCCC1C1(C(C)C)CCC1 | c1nscc1C1COC1 | 199.279 | 52.7104 | 0.5124 | 5 | 1 | 26 | 51.38 |
CC1=C(CS(O)(=O)=O)C2CC1CN2 | CC1=C(CS(=O)(=O)O)C2CC1CN2 | false | CC1C2CCC(C2)C1CC(C)(C)C | C1=CC2CC1CN2 | 203.263 | 49.0133 | 0.1824 | 3 | 2 | 26 | 66.4 |
CNCCN=C1N(C)C(=S)NC1=O | CNCCN=C1C(=O)NC(=S)N1C | false | CCCCCC1C(C)CC(C)C1C | N=C1NC(=S)NC1=O | 200.267 | 54.7324 | -1.0492 | 4 | 2 | 25 | 56.73 |
CC1CC=NN2SC(=NN1)C(Cl)=C2 | CC1CC=NN2C=C(Cl)C(=NN1)S2 | false | CC1CCCC2CC(C)C(CC1)C2 | C1=CN2N=CCCNN=C1S2 | 216.697 | 56.5077 | 1.7115 | 5 | 1 | 22 | 39.99 |
NC1C=CCC1(N)C1=C(Cl)C=NS1 | NC1C=CCC1(N)c1sncc1Cl | false | CC1CCCC1C1(C)CCCC1C | C1=CCC(c2ccns2)C1 | 215.709 | 54.7218 | 1.2377 | 4 | 2 | 23 | 64.93 |
C=CC1CON=C2NS(=O)(=O)OC12 | C=CC1CON=C2NS(=O)(=O)OC21 | false | CCC1CCCC2CC(C)(C)CC12 | O=S1(=O)NC2=NOCCC2O1 | 204.207 | 44.0025 | -0.6345 | 5 | 1 | 21 | 76.99 |
OCCNC1=NN(OC=C)C=C1Cl | C=COn1cc(Cl)c(NCCO)n1 | false | CCCCC1CC(CCC)CC1C | c1cn[nH]c1 | 203.629 | 49.5895 | 0.5128 | 5 | 2 | 23 | 59.31 |
CC12OC=CCC1OC1=C2SC=N1 | CC12OC=CCC1Oc1ncsc12 | false | CC12CCCCC1CC1CCCC12 | C1=COC2c3scnc3OC2C1 | 195.243 | 48.724 | 2.0533 | 4 | 0 | 22 | 31.35 |
OS(=O)(=O)C=CC1=NC=CN1C=N | N=Cn1ccnc1C=CS(=O)(=O)O | false | CCC1CCCC1CCC(C)(C)C | c1c[nH]cn1 | 201.207 | 46.9913 | 0.19677 | 5 | 2 | 20 | 96.04 |
CC(C)C1(CNC1)OCS(N)(=O)=O | CC(C)C1(OCS(N)(=O)=O)CNC1 | false | CC(C)C1(CCC(C)(C)C)CCC1 | C1CNC1 | 208.283 | 49.4979 | -0.753 | 4 | 2 | 29 | 81.42 |
NNC(=S)N1NCC(=C)CCC=C1 | C=C1CCC=CN(C(=S)NN)NC1 | false | CCC(C)C1CCCCC(C)CC1 | C=C1CCC=CNNC1 | 198.295 | 57.2768 | 0.4049 | 3 | 3 | 27 | 53.32 |
C=CC1CCNN(C1)C(=S)NN=C | C=CC1CCNN(C(=S)NN=C)C1 | false | CCCC(C)C1CCCC(CC)C1 | C1CCNNC1 | 198.295 | 58.2954 | 0.489 | 3 | 2 | 27 | 39.66 |
O=S(=O)(C#C)C1=C2SC=CN2C=C1 | C#CS(=O)(=O)c1ccn2ccsc12 | false | CCC(C)(C)C1CCC2CCCC21 | c1cc2sccn2c1 | 211.267 | 51.2928 | 1.3652 | 4 | 0 | 18 | 38.55 |
CC1(CN)CNNC(=S)N(C1)C=C | C=CN1CC(C)(CN)CNNC1=S | false | CCC1CC(C)(CC)CCCC1C | S=C1NCCCNN1 | 200.311 | 57.8008 | -0.2104 | 3 | 3 | 29 | 53.32 |
CC(=C)C1(O)C2N=C3C=NSN3C12 | C=C(C)C1(O)C2N=C3C=NSN3C21 | false | CC(C)C1(C)C2CC3CCCC3C21 | C1=NSN2C1=NC1CC12 | 195.247 | 52.6968 | 0.4061 | 5 | 1 | 22 | 48.19 |
O=C1SN=C2CCC#CCCON12 | O=c1snc2n1OCCC#CCC2 | false | CC1CCC2CCCCCCCC12 | O=c1snc2n1OCCC#CCC2 | 196.231 | 48.535 | 0.0731 | 5 | 0 | 21 | 44.12 |
CCC1=CC(=NS1)C1=CCC2OC12 | CCc1cc(C2=CCC3OC23)ns1 | false | CCC1CCC(C2CCC3CC32)C1 | C1=C(c2ccsn2)C2OC2C1 | 193.271 | 52.747 | 2.26 | 3 | 0 | 24 | 25.42 |
NC(=N)N(C=C)C1C=CNS1(=O)=O | C=CN(C(=N)N)C1C=CNS1(=O)=O | false | CCC(C(C)C)C1CCCC1(C)C | O=S1(=O)CC=CN1 | 202.239 | 48.9336 | -0.90183 | 3 | 3 | 23 | 99.28 |
NCC12CCC(N)C1NS(=O)(=O)N2 | NCC12CCC(N)C1NS(=O)(=O)N2 | true | CCC12CCC(C)C1CC(C)(C)C2 | O=S1(=O)NC2CCCC2N1 | 206.271 | 47.974 | -2.3888 | 4 | 4 | 27 | 110.24 |
S=C1NNCC2CC3=C(N=CS3)N12 | S=C1NNCC2Cc3scnc3N12 | false | CC1CCCC2CC3CCCC3C12 | S=C1NNCC2Cc3scnc3N12 | 212.303 | 55.8214 | 0.2669 | 4 | 2 | 21 | 40.19 |
NC(=CC#N)N=CNC1=CN=CS1 | N#CC=C(N)N=CNc1cncs1 | false | CCCC(C)CCCC1CCCC1 | c1cscn1 | 193.235 | 52.1121 | 0.90698 | 5 | 2 | 20 | 87.09 |
CC=C(N1SC=C(C)C1=N)C(C)=O | CC=C(C(C)=O)n1scc(C)c1=N | false | CCC(C(C)C)C1CCC(C)C1C | N=c1ccs[nH]1 | 196.275 | 53.5287 | 1.78729 | 4 | 1 | 25 | 45.85 |
CCC1=CN2N(C=N)C(=O)SC2=N1 | CCc1cn2c(n1)sc(=O)n2C=N | false | CCC1CC2CC(C)C(CC)C2C1 | O=c1[nH]n2ccnc2s1 | 196.235 | 50.8887 | 0.57507 | 6 | 1 | 21 | 63.15 |
CC1=CC2OCC2(O1)C1=NSC=C1 | CC1=CC2OCC2(c2ccsn2)O1 | false | CC1CC2CCC2(C2CCCC2)C1 | C1=CC2OCC2(c2ccsn2)O1 | 195.243 | 48.374 | 1.6712 | 4 | 0 | 22 | 31.35 |
O=S1(=O)C2OC34CCC2C3CC=C14 | O=S1(=O)C2=CCC3C4CCC23OC41 | false | CC1(C)C2CC34CCC2C3CCC14 | O=S1(=O)C2=CCC3C4CCC23OC41 | 198.243 | 45.4378 | 0.8237 | 3 | 0 | 23 | 43.37 |
CC(O)S(=O)(=O)C1CCC2OC2C1 | CC(O)S(=O)(=O)C1CCC2OC2C1 | true | CC(C)C(C)(C)C1CCC2CC2C1 | C1CCC2OC2C1 | 206.263 | 46.9006 | 0.0594 | 4 | 1 | 27 | 66.9 |
CN1CC2CCON2C(=S)NC1=N | CN1CC2CCON2C(=S)NC1=N | true | CC1CC(C)C2CCCC2CC1C | N=C1NCC2CCON2C(=S)N1 | 200.267 | 52.2864 | -0.25303 | 3 | 2 | 25 | 51.59 |
CC1(C=CCS1(=O)=O)N1C=NN=N1 | CC1(n2cnnn2)C=CCS1(=O)=O | false | CC1(C)CCCC1(C)C1CCCC1 | O=S1(=O)CC=CC1n1cnnn1 | 200.223 | 44.3918 | -0.6696 | 6 | 0 | 21 | 77.74 |
O=S1(=O)NCC=CC2C(CC#N)C12 | N#CCC1C2C=CCNS(=O)(=O)C21 | false | CCCC1C2CCCCC(C)(C)C12 | O=S1(=O)NCC=CC2CC21 | 198.247 | 47.0605 | 0.00388 | 3 | 1 | 23 | 69.96 |
NCC1=CC(=CS1)C1(CO)CCC1 | NCc1cc(C2(CO)CCC2)cs1 | false | CCC1CCC(C2(CC)CCC2)C1 | c1cc(C2CCC2)cs1 | 197.303 | 54.8252 | 1.6208 | 3 | 2 | 28 | 46.25 |
CC1=C(O)C=C(S1)C1NCC1C#N | Cc1sc(C2NCC2C#N)cc1O | false | CCC1CCC1C1CC(C)C(C)C1 | c1csc(C2CCN2)c1 | 194.259 | 50.5675 | 1.5462 | 4 | 2 | 23 | 56.05 |
CN=C1C(O)C=NN1C1=CN=CS1 | CN=C1C(O)C=NN1c1cncs1 | false | CCC1C(C)CCC1C1CCCC1 | N=C1CC=NN1c1cncs1 | 196.235 | 52.4508 | 0.3381 | 5 | 1 | 21 | 61.08 |
CC1CC2=CSC(O2)=NN=CC1C | CC1C=NN=C2OC(=CS2)CC1C | false | CC1CCCC2CCC(C2)CC1C | C1=NN=C2OC(=CS2)CCC1 | 196.275 | 55.631 | 2.6089 | 4 | 0 | 25 | 33.95 |
CCC1N2C(C(C)NC2=S)C1(C)N | CCC1N2C(=S)NC(C)C2C1(C)N | false | CCC1C2C(C)CC(C)C2C1(C)C | S=C1NCC2CCN12 | 199.323 | 57.4941 | 0.4432 | 2 | 2 | 30 | 41.29 |
CC#CCC1=CC=C(S1)N(N)C=N | CC#CCc1ccc(N(N)C=N)s1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 193.275 | 56.9231 | 1.60107 | 3 | 2 | 24 | 53.11 |
CN1C=C(CS1(=O)=O)C1=CNC=C1 | CN1C=C(c2cc[nH]c2)CS1(=O)=O | false | CC1CC(C2CCCC2)CC1(C)C | O=S1(=O)CC(c2cc[nH]c2)=CN1 | 198.247 | 50.3195 | 0.6308 | 2 | 1 | 23 | 53.17 |
CCC(C)C1=NN2SC=NC2=C1O | CCC(C)c1nn2scnc2c1O | false | CCC(C)C1CC2CCCC2C1C | c1cc2ncsn2n1 | 197.263 | 51.2348 | 2.0099 | 5 | 1 | 24 | 50.42 |
CC1C2CC2OC2=C1C=C(S2)C=O | CC1c2cc(C=O)sc2OC2CC21 | false | CCC1CC2CC3CC3C(C)C2C1 | c1cc2c(s1)OC1CC1C2 | 194.255 | 50.6445 | 2.445 | 3 | 0 | 23 | 26.3 |
CCC1(C)CC2=C(CC=C)SC=C12 | C=CCc1scc2c1CC2(C)CC | false | CCCC1CCC2C1CC2(C)CC | c1scc2c1CC2 | 192.327 | 59.567 | 3.7004 | 1 | 0 | 29 | 0 |
O=C1CC=CC2(CC2)C2=NSN=C12 | O=C1CC=CC2(CC2)c2nsnc21 | false | CC1CCCC2(CC2)C2CCCC12 | O=C1CC=CC2(CC2)c2nsnc21 | 192.243 | 48.9085 | 1.7123 | 4 | 0 | 21 | 42.85 |
CNC(=N)OC1=C(CC=C)N=NS1 | C=CCc1nnsc1OC(=N)NC | false | CCCC1CCCC1CC(C)CC | c1csnn1 | 198.251 | 51.2244 | 0.79957 | 5 | 2 | 23 | 70.89 |
CC1(ON=COC1=C)C1=NSN=C1 | C=C1OC=NOC1(C)c1cnsn1 | false | CC1CCCCC1(C)C1CCCC1 | C=C1OC=NOC1c1cnsn1 | 197.219 | 47.063 | 1.2571 | 6 | 0 | 20 | 56.6 |
NC1=CN(O)C2=C1SC(C=O)=C2N | Nc1cn(O)c2c(N)c(C=O)sc12 | false | CCC1CC2C(C)CC(C)C2C1C | c1cc2sccc2[nH]1 | 197.219 | 51.2118 | 0.917 | 6 | 3 | 20 | 94.27 |
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