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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COCCN1SC(=O)C=C1 | COCCn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 159.21 | 40.455 | 0.5562 | 4 | 0 | 19 | 31.23 |
CNC(C#N)C1=CN=CS1 | CNC(C#N)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 153.21 | 39.5277 | 0.92718 | 4 | 1 | 17 | 48.71 |
S=C1NC=NCC(N1)C#C | C#CC1CN=CNC(=S)N1 | false | CCC1CCCCC(C)C1 | S=C1NC=NCCN1 | 153.21 | 44.8494 | -0.5058 | 2 | 2 | 17 | 36.42 |
O=C1NN=C(S1)C1CCN1 | O=c1[nH]nc(C2CCN2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]nc(C2CCN2)s1 | 157.198 | 38.0954 | -0.1342 | 4 | 2 | 17 | 57.78 |
CNCCNC(=S)NC=C | C=CNC(=S)NCCNC | false | CCCCCC(C)CCC | 159.258 | 47.8601 | -0.1866 | 2 | 3 | 23 | 36.09 | |
CC#CC1=NSC(=C1)C#C | C#Cc1cc(C#CC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 147.202 | 42.601 | 1.4958 | 2 | 0 | 15 | 12.89 |
ON1SC=CC1=NN1CC1 | On1sccc1=NN1CC1 | false | CC1CCCC1CC1CC1 | c1cc(=NN2CC2)[nH]s1 | 157.198 | 36.6295 | -0.0818 | 5 | 1 | 17 | 40.53 |
CNS(=O)(=O)CC1(O)CC1 | CNS(=O)(=O)CC1(O)CC1 | true | CCC(C)(C)CC1(C)CC1 | C1CC1 | 165.214 | 37.0303 | -0.9395 | 3 | 2 | 21 | 66.4 |
OS(=O)(=O)CC1=NN=CC1 | O=S(=O)(O)CC1=NN=CC1 | false | CC(C)(C)CC1CCCC1 | C1=NN=CC1 | 162.17 | 36.9596 | -0.2953 | 4 | 1 | 16 | 79.09 |
CC1(C)CC2=C(O1)N=NS2 | CC1(C)Cc2snnc2O1 | false | CC1(C)CC2CCCC2C1 | C1Cc2snnc2O1 | 156.21 | 38.32 | 1.2516 | 4 | 0 | 18 | 35.01 |
CCCCOC1=NN=NS1 | CCCCOc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 159.214 | 38.107 | 1.112 | 5 | 0 | 19 | 47.9 |
NC(C#C)C1=C(N)C=NS1 | C#CC(N)c1sncc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 153.21 | 42.2878 | 0.3583 | 4 | 2 | 17 | 64.93 |
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 |
CCC1=C(N)C(Cl)=CN1O | CCc1c(N)c(Cl)cn1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 40.4169 | 1.5234 | 3 | 2 | 19 | 51.18 |
O=S1(=O)C=CN=C1N1CC1 | O=S1(=O)C=CN=C1N1CC1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)C=CN=C1N1CC1 | 158.182 | 37.0678 | -0.4424 | 4 | 0 | 16 | 49.51 |
NC(=S)NN=CCC1CO1 | NC(=S)NN=CCC1CO1 | true | CC(C)CCCCC1CC1 | C1CO1 | 159.214 | 42.7701 | -0.4057 | 3 | 2 | 19 | 62.94 |
CC1=NC(C#C)=C(S1)C#N | C#Cc1nc(C)sc1C#N | false | CCC1CC(C)CC1CC | c1cscn1 | 148.19 | 39.501 | 1.3045 | 3 | 0 | 14 | 36.68 |
CC=CC1=CC(Cl)=C(N)S1 | CC=Cc1cc(Cl)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 173.668 | 48.4494 | 3.0168 | 2 | 1 | 18 | 26.02 |
C=CC=CCC1=NC=NS1 | C=CC=CCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 152.222 | 42.95 | 1.8228 | 3 | 0 | 18 | 25.78 |
CNCC1=CS(=O)(=O)C=N1 | CNCC1=CS(=O)(=O)C=N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CN=C1 | 160.198 | 39.4215 | -0.4961 | 4 | 1 | 18 | 58.53 |
NC1=CSC2=C1C(=C)CN2 | C=C1CNc2scc(N)c21 | false | CC1CCC2CCC(C)C12 | C=C1CNc2sccc21 | 152.222 | 46.2551 | 1.769 | 3 | 2 | 18 | 38.05 |
NN(CC#C)S(=O)(=O)C=C | C#CCN(N)S(=O)(=O)C=C | false | CCCC(C)C(C)(C)CC | 160.198 | 38.8432 | -0.7314 | 3 | 1 | 18 | 63.4 | |
O=CCC1=CCS(=O)(=O)C1 | O=CCC1=CCS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CC1 | 160.194 | 37.4178 | -0.0698 | 3 | 0 | 18 | 51.21 |
COC1=C2NCC2=C(N)S1 | COc1sc(N)c2c1NC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 156.21 | 42.6101 | 1.2644 | 4 | 2 | 18 | 47.28 |
CCN(C)C1=C(C)SN=N1 | CCN(C)c1nnsc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 157.242 | 43.59 | 1.30262 | 4 | 0 | 21 | 29.02 |
NC1=C(Cl)C(=O)C=NN=C1 | Nc1cnncc(=O)c1Cl | false | CC1CCCCC(C)C1C | O=c1cccnnc1 | 157.56 | 37.7244 | 0.0724 | 4 | 1 | 14 | 68.87 |
O=S1(=O)NN=C2C=CCC12 | O=S1(=O)NN=C2C=CCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NN=C2C=CCC21 | 158.182 | 37.0355 | -0.3961 | 3 | 1 | 16 | 58.53 |
CCCON1SC(=N)N=C1 | CCCOn1cnc(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 159.214 | 37.6967 | 0.26267 | 5 | 1 | 19 | 50.9 |
[O-][N+](=O)C1=NN=C(S1)C=C | C=Cc1nnc([N+](=O)[O-])s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 157.154 | 36.6544 | 1.0893 | 5 | 0 | 13 | 68.92 |
CC=CC(=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(=O)C=CC | false | CCCC(C)C(C)(C)CC | 158.178 | 37.5738 | 0.0946 | 3 | 0 | 16 | 51.21 | |
O=S1(=O)C=CN=C1C1CO1 | O=S1(=O)C=CN=C1C1CO1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)C=CN=C1C1CO1 | 159.166 | 35.2348 | -0.3167 | 4 | 0 | 15 | 59.03 |
CN1CCC1C1=NSC=C1 | CN1CCC1c1ccsn1 | false | CC1CCC1C1CCCC1 | c1cc(C2CCN2)ns1 | 154.238 | 42.102 | 1.5197 | 3 | 0 | 20 | 16.13 |
O=C1CCNN=CS1(=O)=O | O=C1CCNN=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1CCNN=CS1(=O)=O | 162.17 | 35.0385 | -1.1356 | 5 | 1 | 16 | 75.6 |
CCC1=C2SC=CN2N=N1 | CCc1nnn2ccsc12 | false | CCC1CCC2CCCC12 | c1cn2nncc2s1 | 153.21 | 40.242 | 1.3532 | 4 | 0 | 17 | 30.19 |
CC1NC2(C)CC2S1(=O)=O | CC1NC2(C)CC2S1(=O)=O | true | CC1CC2(C)CC2C1(C)C | O=S1(=O)CNC2CC21 | 161.226 | 38.3275 | -0.1186 | 3 | 1 | 21 | 46.17 |
OC1CC(=C)OCS1(=O)=O | C=C1CC(O)S(=O)(=O)CO1 | false | CC1CCC(C)(C)C(C)C1 | C=C1CCS(=O)(=O)CO1 | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
NC1(CC1)C1=CNC(=O)S1 | NC1(c2c[nH]c(=O)s2)CC1 | false | CC1CCC(C2(C)CC2)C1 | O=c1[nH]cc(C2CC2)s1 | 156.21 | 40.0391 | 0.3842 | 3 | 2 | 18 | 58.88 |
CC1=C(O)C(=NS1)[N+]([O-])=O | Cc1snc([N+](=O)[O-])c1O | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 160.154 | 35.1702 | 1.06532 | 5 | 1 | 14 | 76.26 |
CC1C(O)CN(N)S1(=O)=O | CC1C(O)CN(N)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CCCN1 | 166.202 | 35.282 | -1.7451 | 4 | 2 | 20 | 83.63 |
CON=C1OC(C)=C(C)S1 | CON=c1oc(C)c(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1occs1 | 159.21 | 38.631 | 1.42004 | 4 | 0 | 19 | 34.73 |
NC1=C(NSC1=O)N1CC1 | Nc1c(N2CC2)[nH]sc1=O | false | CC1CCC(C2CC2)C1C | O=c1cc(N2CC2)[nH]s1 | 157.198 | 41.5651 | -0.1614 | 4 | 2 | 17 | 61.89 |
CC1=NC(C)=C(S1)[N+]([O-])=O | Cc1nc(C)c([N+](=O)[O-])s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 158.182 | 38.2424 | 1.66814 | 4 | 0 | 16 | 56.03 |
C=C1NS(=O)(=O)C=C1C#C | C#CC1=CS(=O)(=O)NC1=C | false | CCC1CC(C)(C)CC1C | C=C1C=CS(=O)(=O)N1 | 155.178 | 38.1115 | -0.0498 | 2 | 1 | 15 | 46.17 |
CON1C=C(Cl)C(C)=C1O | COn1cc(Cl)c(C)c1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.588 | 38.3478 | 1.21392 | 3 | 1 | 18 | 34.39 |
C1C2CN=C3SC=CN3C12 | C1=CN2C(=NCC3CC32)S1 | false | C1CC2CCC3CC3C2C1 | C1=CN2C(=NCC3CC32)S1 | 152.222 | 42.767 | 1.2645 | 3 | 0 | 18 | 15.6 |
C1C2N1CCC1=C2C=NS1 | c1nsc2c1C1CN1CC2 | false | C1CC2CCC3CC3C2C1 | c1nsc2c1C1CN1CC2 | 152.222 | 40.132 | 1.0559 | 3 | 0 | 18 | 15.9 |
OC1=CC(=NS1)C1COC1 | Oc1cc(C2COC2)ns1 | false | CC1CCC(C2CCC2)C1 | c1cc(C2COC2)ns1 | 157.194 | 37.3388 | 0.9625 | 4 | 1 | 17 | 42.35 |
O=C1CC2NCC1S2(=O)=O | O=C1CC2NCC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | O=C1CC2NCC1S2(=O)=O | 161.182 | 34.1225 | -1.3281 | 4 | 1 | 17 | 63.24 |
CC1=C2N=CSN2C=C1N | Cc1c(N)cn2scnc12 | false | CC1CC2CCCC2C1C | c1cc2ncsn2c1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
COC(C)C1=CN=C(N)S1 | COC(C)c1cnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 158.226 | 41.9504 | 1.4327 | 4 | 1 | 20 | 48.14 |
COC1=C(C=C)C(C)=CS1 | C=Cc1c(C)csc1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.234 | 45.699 | 2.70812 | 2 | 0 | 20 | 9.23 |
OC1=C2NC(=N)SC2=CN1 | N=c1[nH]c2c(O)[nH]cc2s1 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c[nH]cc2s1 | 155.182 | 38.0459 | 0.74257 | 3 | 4 | 15 | 75.66 |
O=S1(=O)CCC2CC2ON1 | O=S1(=O)CCC2CC2ON1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)CCC2CC2ON1 | 163.198 | 34.5195 | -0.3704 | 3 | 1 | 19 | 55.4 |
CN1C=CS(=O)(=O)C11CC1 | CN1C=CS(=O)(=O)C12CC2 | false | CC1CCC(C)(C)C12CC2 | O=S1(=O)C=CNC12CC2 | 159.21 | 37.7878 | 0.3079 | 3 | 0 | 19 | 37.38 |
O=C1NSC(CC2CO2)=C1 | O=c1cc(CC2CO2)s[nH]1 | false | CC1CCC(CC2CC2)C1 | O=c1cc(CC2CO2)s[nH]1 | 157.194 | 38.3837 | 0.3777 | 3 | 1 | 17 | 45.39 |
CCCS(=O)(=O)C(=O)CC | CCCS(=O)(=O)C(=O)CC | true | CCCC(C)(C)C(C)CC | 164.226 | 39.3758 | 0.7478 | 3 | 0 | 22 | 51.21 | |
C#CCC1=C2CNC2=CS1 | C#CCc1scc2c1CN2 | false | CCCC1CCC2CCC12 | c1scc2c1CN2 | 149.218 | 44.1827 | 1.8493 | 2 | 1 | 17 | 12.03 |
CON(C1CNC1)C(N)=S | CON(C(N)=S)C1CNC1 | false | CCC(C(C)C)C1CCC1 | C1CNC1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 50.52 |
NS(=O)(=O)C1OC=CC=C1 | NS(=O)(=O)C1C=CC=CO1 | false | CC(C)(C)C1CCCCC1 | C1=CCOC=C1 | 161.182 | 36.2602 | -0.2989 | 3 | 1 | 17 | 69.39 |
OC1COCS(=O)(=O)C=C1 | O=S1(=O)C=CC(O)COC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCCOC1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
CCC1C(O)CN1C(N)=S | CCC1C(O)CN1C(N)=S | true | CCC1C(C)CC1C(C)C | C1CNC1 | 160.242 | 43.5772 | -0.3149 | 2 | 2 | 22 | 49.49 |
CN1C=C(O)C(Cl)=C1C=C | C=Cc1c(Cl)c(O)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 157.6 | 42.1788 | 2.0271 | 2 | 1 | 18 | 25.16 |
NCC1C2CCS(=O)(=O)N12 | NCC1C2CCS(=O)(=O)N12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)CCC2CN21 | 162.214 | 36.8732 | -1.2686 | 3 | 1 | 20 | 63.17 |
CON1SC(N)=CC1=NC | CN=c1cc(N)sn1OC | false | CCC1CC(C)CC1CC | N=c1ccs[nH]1 | 159.214 | 40.7124 | -0.2793 | 5 | 1 | 19 | 52.54 |
NC1=CSC(C=C)=C1CO | C=Cc1scc(N)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 155.222 | 44.7452 | 1.4656 | 3 | 2 | 19 | 46.25 |
CCNS(=O)(=O)CC(N)=O | CCNS(=O)(=O)CC(N)=O | true | CCCC(C)(C)CC(C)C | 166.202 | 36.6579 | -1.589 | 3 | 2 | 20 | 89.26 | |
NC1=CSC(NCC#C)=C1 | C#CCNc1cc(N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.222 | 46.0541 | 1.3754 | 3 | 2 | 18 | 38.05 |
O=C1C=NOC2=C1C=CS2 | O=c1cnoc2sccc12 | false | CC1CCCC2CCCC12 | O=c1cnoc2sccc12 | 153.162 | 38.156 | 1.2495 | 4 | 0 | 13 | 43.1 |
OC1=C(SC(=C1)C#N)C=C | C=Cc1sc(C#N)cc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 151.19 | 40.7898 | 1.96838 | 3 | 1 | 15 | 44.02 |
CC1=NNC2=CC(Cl)=CN12 | Cc1n[nH]c2cc(Cl)cn12 | false | CC1CC2CCC(C)C2C1 | c1cc2[nH]ncn2c1 | 155.588 | 39.2897 | 1.62422 | 2 | 1 | 16 | 33.09 |
CN=C(N)C#CS(C)(=O)=O | CN=C(N)C#CS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 160.198 | 40.1662 | -1.0211 | 3 | 1 | 18 | 72.52 | |
OC1CC(C1)C1=NC=NS1 | OC1CC(c2ncns2)C1 | false | CC1CC(C2CCCC2)C1 | c1nsc(C2CCC2)n1 | 156.21 | 37.8908 | 0.7764 | 4 | 1 | 18 | 46.01 |
CCC1=C(CN)C(N)=CS1 | CCc1scc(N)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.254 | 46.0008 | 1.3514 | 3 | 2 | 22 | 52.04 |
O=C1CC2CCN2S1(=O)=O | O=C1CC2CCN2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=C1CC2CCN2S1(=O)=O | 161.182 | 33.6548 | -0.6792 | 3 | 0 | 17 | 54.45 |
NS(=O)(=O)NCC=CC=C | C=CC=CCNS(N)(=O)=O | false | CCCCCCC(C)(C)C | 162.214 | 40.4469 | -0.4783 | 2 | 2 | 20 | 72.19 | |
NC=C1C=NN=CS1(=O)=O | NC=C1C=NN=CS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1C=NN=CS1(=O)=O | 159.17 | 38.1742 | -0.771 | 5 | 1 | 15 | 84.88 |
CON=C1CNS(=O)(=O)C1 | CON=C1CNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | N=C1CNS(=O)(=O)C1 | 164.186 | 36.2335 | -1.0782 | 4 | 1 | 18 | 67.76 |
NC(=O)CCC1=CSN=C1 | NC(=O)CCc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 156.21 | 39.6294 | 0.561 | 3 | 1 | 18 | 55.98 |
NN1C=C(SC1=O)[N+]([O-])=O | Nn1cc([N+](=O)[O-])sc1=O | false | CC(C)C1CC(C)C(C)C1 | O=c1[nH]ccs1 | 161.142 | 35.3838 | -0.4682 | 6 | 1 | 13 | 91.16 |
CCCC1=C(Cl)C(=O)NN1 | CCCc1[nH][nH]c(=O)c1Cl | false | CCCC1CCC(C)C1C | O=c1cc[nH][nH]1 | 160.604 | 40.4184 | 1.3089 | 1 | 2 | 19 | 48.65 |
O=S1(=O)CC2NCCCC12 | O=S1(=O)CC2NCCCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2NCCCC21 | 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 46.17 |
NC(=N)C1=NSC=C1C=C | C=Cc1csnc1C(=N)N | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.21 | 43.2211 | 1.07017 | 3 | 2 | 17 | 62.76 |
CC=CC1=NC(=NS1)C#N | CC=Cc1nc(C#N)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 151.194 | 39.332 | 1.44288 | 4 | 0 | 15 | 49.57 |
CN1N=CC2=C1SC=C2N | Cn1ncc2c(N)csc21 | false | CC1CCC2C(C)CCC12 | c1cc2cn[nH]c2s1 | 153.21 | 43.0034 | 1.217 | 4 | 1 | 17 | 43.84 |
CCONC(=S)N(C)N=C | C=NN(C)C(=S)NOCC | false | CCCCC(C)C(C)CC | 161.23 | 44.6717 | 0.3598 | 3 | 1 | 21 | 36.86 | |
COCCC1CS(=O)(=O)N1 | COCCC1CS(=O)(=O)N1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCN1 | 165.214 | 37.2035 | -0.6755 | 3 | 1 | 21 | 55.4 |
CCNS(=O)(=O)CCCN | CCNS(=O)(=O)CCCN | true | CCCCC(C)(C)CCC | 166.246 | 41.1349 | -0.7255 | 3 | 2 | 24 | 72.19 | |
CC(C)CC1=CSC=C1N | CC(C)Cc1cscc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 155.266 | 47.2734 | 2.5288 | 2 | 1 | 23 | 26.02 |
NNC(=N)C1=COC=C1Cl | N=C(NN)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 159.576 | 37.8698 | 0.72167 | 3 | 3 | 16 | 75.04 |
C1C=CCN1C1=CC=CS1 | C1=CCN(c2cccs2)C1 | false | C1CCC(C2CCCC2)C1 | C1=CCN(c2cccs2)C1 | 151.234 | 45.672 | 2.1243 | 2 | 0 | 19 | 3.24 |
NC1=C(Cl)C2=C(CCC2)O1 | Nc1oc2c(c1Cl)CCC2 | false | CC1CC2CCCC2C1C | c1cc2c(o1)CCC2 | 157.6 | 40.1554 | 2.0039 | 2 | 1 | 18 | 39.16 |
NCC(=C)S(=O)(=O)NN=C | C=NNS(=O)(=O)C(=C)CN | false | CCCC(C)(C)C(C)CC | 163.202 | 39.7989 | -1.0062 | 4 | 2 | 19 | 84.55 | |
CC1=NNC(S1)=NCC#C | C#CCN=c1[nH]nc(C)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ncs1 | 153.21 | 40.4647 | 0.31352 | 3 | 1 | 17 | 41.04 |
CCCC(OC)S(O)(=O)=O | CCCC(OC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 168.214 | 37.2536 | 0.6468 | 3 | 1 | 22 | 63.6 | |
CC1=C(CC#C)SC=C1N | C#CCc1scc(N)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 151.234 | 46.0054 | 1.81442 | 2 | 1 | 19 | 26.02 |
C=C1NC(=S)NC2CNC12 | C=C1NC(=S)NC2CNC12 | true | CC1CC(C)C2CCC2C1 | C=C1NC(=S)NC2CNC12 | 155.226 | 43.5881 | -0.6818 | 2 | 3 | 19 | 36.09 |
CCC1(C)CS(=O)(=O)CO1 | CCC1(C)CS(=O)(=O)CO1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCOC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
NC(=S)N1CC=C(CO)C1 | NC(=S)N1CC=C(CO)C1 | true | CCC1CCC(C(C)C)C1 | C1=CCNC1 | 158.226 | 43.5272 | -0.5357 | 2 | 2 | 20 | 49.49 |
CC1=C(Cl)C(N)=CN1C=O | Cc1c(Cl)c(N)cn1C=O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.588 | 40.7399 | 1.07042 | 3 | 1 | 17 | 48.02 |
OC1=C2N=CC=CC2=CS1 | Oc1scc2cccnc12 | false | CC1CCC2CCCCC12 | c1cnc2cscc2c1 | 151.19 | 41.2848 | 2.0019 | 3 | 1 | 15 | 33.12 |
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